Crystallography Open Database

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1502899 CIFC17 H16 Br N2 O6 SP 32 2 111.307; 11.307; 27.871
90; 90; 120		3085.9Jiang, Xianxing; Zhang, Gen; Fu, Dan; Cao, Yiming; Shen, Fangfang; Wang, Rui
Direct organocatalytic asymmetric aldol reaction of alpha-isothiocyanato imides to alpha-ketoesters under low ligand loading: a doubly stereocontrolled approach to cyclic thiocarbamates bearing chiral quaternary stereocenters.
Organic letters, 2010, 12, 1544-1547
1504279 CIFC15 H20 O2P 32 2 17.68; 7.68; 37.274
90; 90; 120		1904Magauer, Thomas; Mulzer, Johann; Tiefenbacher, Konrad
Total syntheses of (+)-echinopine A and B: determination of absolute stereochemistry.
Organic letters, 2009, 11, 5306-5309
1504998 CIFC34 H63 Cl N7 O20.5P 32 2 113.3413; 13.3413; 46.8389
90; 90; 120		7219.94Norris, Timothy; VanAlsten, John; Hubbs, Stephen; Ewing, Marcus; Cai, Weiling; Jorgensen, Matthew L.; Bordner, Jon; Jensen, Grace O.
Commercialization and Late-Stage Development of a Semisynthetic Antifungal API: Anidulafungin/d-Fructose (Eraxis)
Organic Process Research & Development, 2008, 12, 447
1505417 CIFC13 H22 O3P 32 2 19.8192; 9.8192; 24.526
90; 90; 120		2047.9Song, Zhenlei; Hsung, Richard P.
A formal total synthesis of (+)-zincophorin. Observation of an unusual urea-directed Stork-Crabtree hydrogenation.
Organic letters, 2007, 9, 2199-2202
1505579 CIFC23 H22 N4 O15P 32 2 112.3183; 12.3183; 29.975
90; 90; 120		3939König, Christian M; Harms, Klaus; Koert, Ulrich
Stereoselective synthesis of methyl 7-dihydro-trioxacarcinoside B.
Organic letters, 2007, 9, 4777-4779
1506186 CIFC26 H29 N O5P 32 2 112.794; 12.794; 24.424
90; 90; 120		3462.3Feldman, Ken S.; Karatjas, Andrew G.
Extending Pummerer reaction chemistry. Asymmetric synthesis of spirocyclic oxindoles via chiral indole-2-sulfoxides.
Organic letters, 2006, 8, 4137-4140
1506952 CIFC11 H17 Br O4P 32 2 17.208; 7.208; 42.0575
90; 90; 120		1892.36Bravo, Fernando; McDonald, Frank E.; Neiwert, Wade A.; Hardcastle, Kenneth I.
Alkene substituents for selective activation of endo-regioselective polyepoxide oxacyclizations.
Organic letters, 2004, 6, 4487-4489
1508566 CIFC20 H28 Cl3 N O6P 32 2 111.1313; 11.1313; 33.9045
90; 90; 120		3638.14Amagata, Taro; Xiao, Jing; Chen, Yi-Pei; Holsopple, Nicholas; Oliver, Allen G.; Gokey, Trevor; Guliaev, Anton B.; Minoura, Katsuhiko
Creation of an HDAC-Based Yeast Screening Method for Evaluation of Marine-Derived Actinomycetes: Discovery of Streptosetin A.
Journal of natural products, 2012, 75, 2193-2199
1509707 CIFAg2 Rb S4 SbP 32 2 16.63; 6.63; 16.7
90; 90; 120		635.732Schimek, G.L.; Kolis, J.W.; Wood, P.T.; Pennington, W.T.
Supercritical ammonia synthesis and characterization of four new alkali metal silver antimony sulfides: M Ag2 Sb S4 and M2 Ag Sb S4 (M= K, Rb)
Journal of Solid State Chemistry, 1996, 123, 277-284
1511443 CIFB Ba O5 PP 32 2 17.114; 7.114; 6.993
90; 90; 120		306.494Dimitrova, O.V.; Pushcharovskii, D.Yu.; Gobechiya, E.R.; Pasero, M.; Merlino, S.
Hydrothermal synthesis and crystal structures of (Li, Ba)- nanoborate, Li Ba B9 O15, and Ba-borophosphate, Ba B P O5
Journal of Alloys Compd., 2002, 339, 70-75
1511444 CIFB Ba O5 PP 32 2 17.1329; 7.1329; 7.0368
90; 90; 120		310.055Du Chenxia; Wu Xicheng; Pan Shilie; Fu Peizhen; Chen Chuangyan; Zhang Guochun
Study on the growth, structure of nonlinear optical crystal Ba B P O5
Rengong Jingti Xuebao, 2003, 32, 281-285
1513030 CIFC24 H22 Cd N4 O4P 32 2 112.1793; 12.1793; 26.9353
90; 90; 120		3460.2Jens Hunger
Synthesis and structure of coordination polymers of Mn2+, Cu2+, Ag+, Zn2+ and Cd2+ by combination of bipyrazole and diphenate ligands
Inorganica Chimica Acta, 2013, 397, 60-68
1517229 CIFC20 H32 O3P 32 2 117.4587; 17.4587; 10.7319
90; 90; 120		2832.9Clark, J. Stephen; Delion, Laetitia; Farrugia, Louis J.
Total synthesis of the purported structure of sclerophytin f.
Organic letters, 2014, 16, 4300-4303
1521020 CIFAs F9 Xe2P 32 2 18.602; 8.602; 10.665
90; 90; 120		683.424Fir, B.A.; Schrobilgen, G.J.D.; Pointner, B.E.; Mercier, H.P.A.; Gerken, M.; Dixon, D.A.
An X-ray crystallographic study of (Xe2 F3) (Sb F6) and dimorphism in (Xe2 F3) (As F6): and a density functional theory study of the (Xe2 F3)(+) cation
Journal of Fluorine Chemistry, 2000, 105, 159-167
1529077 CIFC113.3 H88.95 Cl2 Cu2 F24 N15.65 O14 S2P 32 2 129.93; 29.93; 28.878
90; 90; 120		22403Mortezaei, Shahab; Catarineu, Noelle R.; Duan, Xueyou; Hu, Chunhua; Canary, James W.
Redox-configurable ambidextrous catalysis: structural and mechanistic insight
Chem. Sci., 2015, 6, 5904
1529316 CIFC70 H79 Co2 N9 O4P 32 2 114.064; 14.064; 27.143
90; 90; 120		4649.5Villanueva, Omar; Weldy, Nina Mace; Blakey, Simon B.; MacBeth, Cora E.
Cobalt catalyzed sp3C‒H amination utilizing aryl azides
Chem. Sci., 2015, 6, 6672
1529859 CIFC24 H17 Br F3 N O4P 32 2 112.075; 12.075; 26.601
90; 90; 120		3358.9Zhu, Yuanyuan; Li, Xiaoyuan; Chen, Qiao; Su, Jinhuan; Jia, Fengjing; Qiu, Shuai; Ma, Mingxia; Sun, Quantao; Yan, Wenjin; Wang, Kairong; Wang, Rui
Highly Enantioselective Cascade Reaction Catalyzed by Squaramides: the Synthesis of CF3-Containing Chromanes.
Organic letters, 2015, 17, 3826-3829
1531847 CIFCa Ir2 P2P 32 2 16.61; 6.61; 7.031
90; 90; 120		266.042Loehken, A.; Mewis, A.; Johrendt, D.; Lux, C.
Kristall- und elektronische Strukturen von A Ir2 P2 (A: Ca - Ba)
Zeitschrift fuer Anorganische und Allgemeine Chemie, 2002, 628, 1472-1476
1532512 CIFO2 SiP 32 2 14.8915; 4.8915; 5.3885
90; 90; 120		111.656Kroll, P.; Milko, M.
Theoretical investigation of the solid state reaction of silicon nitride and silicon dioxide forming silicon oxynitride (Si2 N2 O) under pressure
Zeitschrift fuer Anorganische und Allgemeine Chemie, 2003, 629, 1737-1750
1535066 CIFO2 SiP 32 2 15.02; 5.02; 5.56
90; 90; 120		121.342Massidda, S.; Continenza, A.; Freeman, A.J.; de Pascale, T.M.; Meloni, F.; Serra, M.
Interatomic potentials and the structural properties of silicon dioxide under pressure
Physical Review, Serie 3. B - Condensed Matter (18,1978-), 1990, 41, 10866-10869
1536406 CIFO2 SiP 32 2 15.0837; 5.0837; 5.4955
90; 90; 120		122.998Di Pompinio, A.; Continenza, A.
Structural properties of alpha-quartz under high pressure and amorphization effects
Physical Review, Serie 3. B - Condensed Matter (18,1978-), 1993, 48, 12558-12565
1536409 CIFO2 SiP 32 2 14.5404; 4.5404; 5.1761
90; 90; 120		92.411Di Pompinio, A.; Continenza, A.
Structural properties of alpha-quartz under high pressure and amorphization effects
Physical Review, Serie 3. B - Condensed Matter (18,1978-), 1993, 48, 12558-12565
1537251 CIFH24 K2 Mo12 O51 SiP 32 2 118.9915; 18.9915; 12.5935
90; 90; 120		3933.65Gao, S.; Cao, R.; Bi, W.; Lin, Z.; Li, X.
Porous structures constructed from [Si Mo12 O40] and [Si W12 O40] Keggin units
Microporous and Mesoporous Materials, 2005, 80, 139-145
1537254 CIFH16 K2 Na2 O48 Si W12P 32 2 118.93; 18.93; 12.491
90; 90; 120		3876.4Gao, S.; Lin, Z.; Cao, R.; Bi, W.; Li, X.
Porous structures constructed from [Si Mo12 O40] and [Si W12 O40] Keggin units
Microporous and Mesoporous Materials, 2005, 80, 139-145
1537351 CIFS8 V7P 32 2 16.706; 6.706; 17.412
90; 90; 120		678.12Groenvold, F.; Pedersen, B.; Haraldsen, H.; Tufte, T.
X-Ray and Magnetic Study of Vanadium Sulfides in the Range V5 S4 to V5 S8
Revue de Chimie Minerale, 1969, 6, 215-240
1538064 CIFO2 SiP 32 2 14.91304; 4.91304; 5.40463
90; 90; 120		112.979Hanic, F.; Sumichrast, L.
Alpha-beta phase transition in quartz
Silikaty, 1974, 18, 1-9
1544367 CIFC19 H20.24 Cl2 Co N4 O0.12P 32 2 19.044; 9.044; 40.737
90; 90; 120		2885.6Wang, Junfei; Li, Chao; Zhou, Qianxiong; Wang, Weibo; Hou, Yuanjun; Zhang, Baowen; Wang, Xuesong
A polypyridyl Co(ii) complex-based water reduction catalyst with double H2 evolution sites
Catal. Sci. Technol., 2016, 6, 8482
1544488 CIFC25 H36 O9P 32 2 118.458; 18.458; 28.8647
90; 90; 120		8516.61Liu, Qing-Xin; Yang, Yong-Xun; Zhang, Jian-Ping; Chen, Li-Ping; Shen, Yun-Heng; Li, Hui-Liang; Zhang, Wei-Dong
Isolation, Structure Elucidation, and Absolute Configuration of Highly Oxygenated Germacranolides from Carpesium cernuum.
Journal of natural products, 2016, 79, 2479-2486
1544491 CIFC25 H36 O9P 32 2 118.4959; 18.4959; 28.8516
90; 90; 120		8547.7Liu, Qing-Xin; Yang, Yong-Xun; Zhang, Jian-Ping; Chen, Li-Ping; Shen, Yun-Heng; Li, Hui-Liang; Zhang, Wei-Dong
Isolation, Structure Elucidation, and Absolute Configuration of Highly Oxygenated Germacranolides from Carpesium cernuum.
Journal of natural products, 2016, 79, 2479-2486
1546080 CIFC56 H48 Br6 Fe2 N8 O16 Zn3P 32 2 112.8153; 12.8153; 38.817
90; 90; 120		5520.9Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios
[MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands.
Chem. Sci., 2017
1546081 CIFC56 H48 Br6 Cr2 N6 O14 Zn3P 32 2 113.2429; 13.2429; 38.38
90; 90; 120		5829.1Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios
[MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands.
Chem. Sci., 2017
1546082 CIFC54 H48 Cl6 Co3 Fe2 N6 O12P 32 2 112.7708; 12.7708; 39.0709
90; 90; 120		5518.5Brechin, Euan K.; Sanz, Sergio; O'Connor, Helen; Martí-Centelles, Vicente; Comar, Priyanka; Pitak, Mateusz; Coles, Simon; Lorusso, Giulia; Palacios, Elias; Evangelisti, Marco; Baldansuren, Amgalanbaatar; Chilton, Nicholas F.; Weihe, Høgni; McInnes, Eric J. L.; Lusby, Paul; Piligkos, Stergios
[MIII2MII3]n+ trigonal bipyramidal cages based on diamagnetic and paramagnetic metalloligands.
Chem. Sci., 2017
1546099 CIFC20 H36 O11P 32 2 117.1874; 17.1874; 42.085
90; 90; 120		10766.6Zhou, Lei; Tuo, Yali; Hao, Yi; Guo, Xiaoman; Tang, Wei; Xue, Yongbo; Zeng, Junfen; Zhou, Yu; Xiang, Ming; Zuo, Jianping; Yao, Guangmin; Zhang, Yonghui
Cinnamomols A and B, Immunostimulative Diterpenoids with a New Carbon Skeleton from the Leaves of Cinnamomum cassia.
Organic letters, 2017, 19, 3029-3032
1551357 CIFC24 H32 F12 Mn N6 Sb2P 32 2 110.5506; 10.5506; 25.221
90; 90; 120		2431.35Jinpeng Zhao; Takeshi Nanjo; Emilio C. de Lucca Jr; M. Christina White
Chemoselective methylene oxidation in aromatic molecules
Nature Chemistry, 2019, 11, 213-221
1552560 CIFC10 H13 F N2 O5P 32 2 16.6465; 6.6465; 43.3632
90; 90; 120		1658.97Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin
Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues.
Journal of medicinal chemistry, 2019, 62, 6346-6362
1553399 CIFC25 H28 O9P 32 2 111.686; 11.686; 29.8596
90; 90; 120		3531.4Arunrattiyakorn, Panarat; Kuno, Mayuso; Aree, Thammarat; Laphookhieo, Surat; Sriyatep, Teerayut; Kanzaki, Hiroshi; Garcia Chavez, Miguel Angel; Wang, Yan Alexander; Andersen, Raymond J.
Biotransformation of β-Mangostin by an Endophytic Fungus of Garcinia mangostana to Furnish Xanthenes with an Unprecedented Heterocyclic Skeleton.
Journal of natural products, 2018, 81, 2244-2250
1554046 CIFC53 H47 N O6P 32 2 111.549; 11.549; 27.874
90; 90; 120		3220Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry
Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.
The journal of physical chemistry. B, 2016, 120, 12650-12659
1555005 CIFC28 H32 N4 O2P 32 2 111.32263; 11.32263; 35.383
90; 90; 120		3928.44Davies, Stephen G.; Fletcher, Ai M.; Frost, Aileen B.; Roberts, Paul M.; Thomson, James E.
Asymmetric Synthesis of Substituted anti-β-Fluorophenylalanines.
Organic letters, 2015, 17, 2254-2257
1555272 CIFC18 H12 O20P 32 2 116.523; 16.523; 19.4
90; 90; 120		4586.8Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.
Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights
Chemical Science, 2019, 10, 9988
1556008 CIFC29.5 H29 Cl N2 O3 SP 32 2 118.4813; 18.4813; 16.4257
90; 90; 120		4858.7Halli, Juliette; Bolte, Michael; Bats, Jan; Manolikakes, Georg
Modular Two-Step Approach for the Stereodivergent Synthesis of 1,3-Diamines with Three Continuous Stereocenters.
Organic letters, 2017, 19, 674-677
1557233 CIFS8 V7P 32 2 16.689; 6.689; 17.403
90; 90; 120		674.3Bindi,; Zaccarini,; Ifandi,; Tsikouras,; Stanley,; Garuti,; Mauro,
Grammatikopoulosite, NiVP, a New Phosphide from the Chromitite of the Othrys Ophiolite, Greece
Minerals, 2020, 10, 131
1557744 CIFS8 V7P 32 2 16.689; 6.689; 17.403
90; 90; 120		674.3Bindi, Luca; Zaccarini, Federica; Bonazzi, Paola; Grammatikopoulos, Tassos; Tsikouras, Basilios; Stanley, Chris; Garuti, Giorgio
Eliopoulosite, V7S8, A New Sulfide from the Podiform Chromitite of the Othrys Ophiolite, Greece
Minerals, 2020, 10, 245
1559678 CIFC20 H22 Cd N4 O12P 32 2 114.8922; 14.8922; 12.7663
90; 90; 120		2452Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee
Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.
Faraday discussions, 2021, 225, 133-151
1559680 CIFC20 H22 Cd N4 O12P 32 2 115.0465; 15.0465; 12.6619
90; 90; 120		2482.56Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee
Multi-stimulus linear negative expansion of a breathing M(O<sub>2</sub>CR)<sub>4</sub>-node MOF.
Faraday discussions, 2021, 225, 133-151
1560527 CIFC40 H52 B20P 32 2 111.3287; 11.3287; 29.3678
90; 90; 120		3264.1Zhang, Jie; Xie, Zuowei
Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile construction of carborane-fused tricyclics
Chemical Science, 2021, 12, 5616-5620
1561684 CIFC27 H9 Co3 O18P 32 2 118.5696; 18.5696; 12.0128
90; 90; 120		3587.4Yu, Xianglin; Toh, Yong Siang; Zhao, Jun; Nie, Lina; Ye, Kaiqi; Wang, Yue; Li, Dongsheng; Zhang, Qichun
Surfactant-thermal method to prepare two new cobalt metal-organic frameworks
Journal of Solid State Chemistry, 2015, 232, 14-18
1562010 CIFC182.67 H102 O60 P3 Zr9P 32 2 145.122; 45.122; 49.238
90; 90; 120		86818Gong, Wei; Liu, Yan; Cui, Yong
Chiral and robust Zr(IV)-based metal-organic frameworks built from spiro skeletons.
Faraday discussions, 2021, 231, 168-180
1564151 CIFC52 H60 N4 O4 S2 Zn2P 32 2 111.5916; 11.5916; 34.5612
90; 90; 120		4021.67Zhao, Hongyan; Zhang, Shaohui; Fang, Xiaojun; Chen, Liang; Ren, Wenshan
Synthesis, structure and catalytic activity of organozinc complexes derived from chiral sulfonylamidoazetidines
Inorganica Chimica Acta, 2020, 511, 119767
1564799 CIFC23 H33 Cl O5P 32 2 111.4588; 11.4588; 28.4455
90; 90; 120		3234.61Luo, Xiaowei; Cai, Guodi; Guo, Yinfeng; Gao, Chenghai; Huang, Weifeng; Zhang, Zhenhua; Lu, Humu; Liu, Kai; Chen, Jianghe; Xiong, Xiaofeng; Lei, Jinping; Zhou, Xuefeng; Wang, Junjian; Liu, Yonghong
Exploring Marine-Derived Ascochlorins as Novel Human Dihydroorotate Dehydrogenase Inhibitors for Treatment of Triple-Negative Breast Cancer.
Journal of medicinal chemistry, 2021, 64, 13918-13932
1566004 CIFC32.5 H58.5 B1.5 Na O8 TbP 32 2 113.8128; 13.8128; 33.7
90; 90; 120		5568.3Bardonov, Daniil A.; Komarov, Pavel D.; Sadrtdinova, Guzelia I.; Besprozvannyh, Viktoria K.; Lyssenko, Konstantin A.; Gudovannyy, Alexei O.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.; Roitershtein, Dmitrii M.
Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted cyclopentadienyl ligand. Unprecedented structural diversity and ε-caprolactone polymerization
Inorganica Chimica Acta, 2022, 529, 120638

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