Crystallography Open Database

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7112574 CIFC21 H23 N8 O2P -19.1873; 10.2806; 11.8644
94.876; 103.767; 102.245		1052.76Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph
Oxadiazole isomers: all bioisosteres are not created equal
MedChemComm, 2012, 3, 600
7112575 CIFC19 H18 F2 N8 O2P 21 21 216.8535; 11.759; 24.167
90; 90; 90		1947.6Goldberg, Kristin; Groombridge, Sam; Hudson, Julian; Leach, Andrew G.; MacFaul, Philip A.; Pickup, Adrian; Poultney, Ruth; Scott, James S.; Svensson, Per H.; Sweeney, Joseph
Oxadiazole isomers: all bioisosteres are not created equal
MedChemComm, 2012, 3, 600
7112576 CIFC23 H25 N3 O2 SP 1 21/c 118.4455; 5.8641; 20.5004
90; 114.067; 90		2024.69Lecoutey, Cédric; Rochais, Christophe; Genest, David; Butt-Gueulle, Sabrina; Ballandonne, Céline; Corvaisier, Sophie; Dulin, Fabienne; Lepailleur, Alban; Sopkova-de Oliveira Santos, Jana; Dallemagne, Patrick
Synthesis of dual AChE/5-HT4 receptor multi-target directed ligands
MedChemComm, 2012, 3, 627
7112577 CIFC16 H9 Cl F3 N3 O2P 1 c 111.115; 5.008; 14.112
90; 92.28; 90		784.9Masciocchi, Daniela; Villa, Stefania; Meneghetti, Fiorella; Pedretti, Alessandro; Barlocco, Daniela; Legnani, Laura; Toma, Lucio; Kwon, Byoung-Mog; Nakano, Shintaro; Asai, Akira; Gelain, Arianna
Biological and computational evaluation of an oxadiazole derivative (MD77) as a new lead for direct STAT3 inhibitors
MedChemComm, 2012, 3, 592
7112578 CIFC29 H32 Cr O5P 1 21/c 19.8549; 15.641; 16.5024
90; 100.507; 90		2501Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
MedChemComm, 2012, 3, 1377
7112579 CIFC29 H31 Cr F O5P -17.9722; 12.8619; 13.5661
68.848; 81.683; 81.459		1276.66Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
MedChemComm, 2012, 3, 1377
7112580 CIFC30 H34 Cr O5P -18.9498; 11.2208; 13.8926
90.023; 106.008; 104.171		1296.78Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
MedChemComm, 2012, 3, 1377
7112581 CIFC30 H31 Cr F3 O5F d d 232.4358; 34.6; 9.8268
90; 90; 90		11028.4Saiai, Aroonchai; Bielig, Harald; Velder, Janna; Neudörfl, Jörg-Martin; Menning, Maureen; Kufer, Thomas A.; Schmalz, Hans-Günther
Hydrophenalene‒Cr(CO)3 complexes as anti-inflammatory agents based on specific inhibition of NOD2 signalling: a SAR study
MedChemComm, 2012, 3, 1377
7112582 CIFC19 H11 Br Cl2 N2 O4 SP -19.2497; 10.8904; 11.0733
84.708; 73.497; 69.745		1003.34Ali, Sher; Saeed, Aamer; Abbas, Naeem; Shahid, Mohammad; Bolte, Michael; Iqbal, Jamshed
Design, synthesis and molecular modelling of novel methyl[4-oxo-2-(aroylimino)-3-(substituted phenyl)thiazolidin-5-ylidene]acetates as potent and selective aldose reductase inhibitors
MedChemComm, 2012, 3, 1428
7112583 CIFC12 H10 O2 S2P 1 21/n 15.6345; 6.2244; 16.3779
90; 92.902; 90		573.66Luo, Yi; Li, Xiaoling; Chen, Tianfeng; Wang, Yi; Zheng, Wenjie
Synthesis of a novel thiophene derivative that induces cancer cell apoptosis through modulation of AKT and MAPK pathways
MedChemComm, 2012, 3, 1143
7112584 CIFC21 H27 Fe N3 O2C 1 2/c 151.309; 7.2426; 10.7246
90; 94.098; 90		3975.2Spencer, John; Amin, Jahangir; Boddiboyena, Ramesh; Packham, Graham; Cavell, Breeze E.; Syed Alwi, Sharifah S.; Paranal, Ronald M.; Heightman, Tom D.; Wang, Minghua; Marsden, Brian; Coxhead, Peter; Guille, Matthew; Tizzard, Graham J.; Coles, Simon J.; Bradner., James E.
Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors
MedChemComm, 2012, 3, 61
7150000 CIFC22 H31 N O15P 1 21 15.773; 22.641; 10.86
90; 105.38; 90		1369Pritchard, Robin G.; Stoodley, Richard J.; Yuen, Wai-Hung
Studies related to carba-pyranoses: synthesis of acetylated derivatives of 4-amino-2,4-dideoxy-3-O-(beta-D-glucopyranosyl)-beta-L-(and beta-D-) altrocarba-pyranose from a D-glucose template.
Organic & biomolecular chemistry, 2005, 3, 162-171
7150001 CIFC4 H5 N O4P 1 21/n 15.356; 6.688; 16.787
90; 96.99; 90		596.9Pritchard, Robin G.; Stoodley, Richard J.; Yuen, Wai-Hung
Studies related to carba-pyranoses: synthesis of acetylated derivatives of 4-amino-2,4-dideoxy-3-O-(beta-D-glucopyranosyl)-beta-L-(and beta-D-) altrocarba-pyranose from a D-glucose template.
Organic & biomolecular chemistry, 2005, 3, 162-171
7150002 CIFC26 H35 N3 O7P 1 21 110.131; 20.904; 12.459
90; 92.53; 90		2636Kazmaier, Uli; Hebach, Christina; Watzke, Anja; Maier, Sabine; Mues, Heike; Huch, Volker
A straightforward approach towards cyclic peptides via ring-closing metathesis‒scope and limitations.
Organic & biomolecular chemistry, 2005, 3, 136-145
7150003 CIFC24 H33 N3 O7P 21 21 2110.967; 14.024; 16.422
90; 90; 90		2525.7Kazmaier, Uli; Hebach, Christina; Watzke, Anja; Maier, Sabine; Mues, Heike; Huch, Volker
A straightforward approach towards cyclic peptides via ring-closing metathesis‒scope and limitations.
Organic & biomolecular chemistry, 2005, 3, 136-145
7150004 CIFC26 H37 N3 O7P 21 21 219.491; 9.73; 28.504
90; 90; 90		2632.3Kazmaier, Uli; Hebach, Christina; Watzke, Anja; Maier, Sabine; Mues, Heike; Huch, Volker
A straightforward approach towards cyclic peptides via ring-closing metathesis–scope and limitations.
Organic & biomolecular chemistry, 2005, 3, 136-145
7150005 CIFC20 H10 Ag Cl O4P b a m20.362; 7.2285; 10.2891
90; 90; 90		1514.4Elliott, Eric L.; Hernández, Gerardo A; Linden, Anthony; Siegel, Jay S.
Anion mediated structural motifs in silver(I) complexes with corannulene.
Organic & biomolecular chemistry, 2005, 3, 407-413
7150006 CIFC42 H20 Ag2 F6 O6 S2P 1 21/n 112.6903; 22.206; 12.8975
90; 107.637; 90		3463.7Elliott, Eric L.; Hernández, Gerardo A; Linden, Anthony; Siegel, Jay S.
Anion mediated structural motifs in silver(I) complexes with corannulene.
Organic & biomolecular chemistry, 2005, 3, 407-413
7150007 CIFC20 H10 Ag2 B2 F8P -19.5741; 9.6621; 10.6735
98.3042; 110.394; 101.488		882.01Elliott, Eric L.; Hernández, Gerardo A; Linden, Anthony; Siegel, Jay S.
Anion mediated structural motifs in silver(I) complexes with corannulene.
Organic & biomolecular chemistry, 2005, 3, 407-413
7150008 CIFC14 H14 O4P 1 21/c 13.9763; 11.8245; 24.323
90; 94.353; 90		1140.31Pittelkow, Michael; Boas, Ulrik; Jessing, Mikkel; Jensen, Knud J.; Christensen, Jørn B
Role of the peri-effect in synthesis and reactivity of highly substituted naphthaldehydes: a novel backbone amide linker for solid-phase synthesis.
Organic & biomolecular chemistry, 2005, 3, 508-514
7150009 CIFC13 H12 O4P 1 21/c 118.985; 3.9181; 14.504
90; 103.443; 90		1049.3Pittelkow, Michael; Boas, Ulrik; Jessing, Mikkel; Jensen, Knud J.; Christensen, Jørn B
Role of the peri-effect in synthesis and reactivity of highly substituted naphthaldehydes: a novel backbone amide linker for solid-phase synthesis.
Organic & biomolecular chemistry, 2005, 3, 508-514
7150010 CIFC13 H23 N OP 1 21/c 19.766; 9.337; 13.7672
90; 102.381; 90		1226.2Rejzek, Martin; Stockman, Robert A.; Hughes, David L.
Combining two-directional synthesis and tandem reactions: an efficient strategy for the total syntheses of (+/-)-hippodamine and (+/-)-epi-hippodamine.
Organic & biomolecular chemistry, 2005, 3, 73-83
7150011 CIFC13 H23 N OP 1 21/n 17.66; 14.61; 10.367
90; 91.13; 90		1160Rejzek, Martin; Stockman, Robert A.; Hughes, David L.
Combining two-directional synthesis and tandem reactions: an efficient strategy for the total syntheses of (+/-)-hippodamine and (+/-)-epi-hippodamine.
Organic & biomolecular chemistry, 2005, 3, 73-83
7150012 CIFC149 H116 N4 ZnP -110.263; 16.066; 16.779
82.544; 85.022; 80.666		2700.8Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150013 CIFC162 H107 Br9 N4P 42/n :222.627; 22.627; 12.7634
90; 90; 90		6534.6Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150014 CIFC168 H110 Cl10 N4 ZnP 42/n :222.4739; 22.4739; 12.8564
90; 90; 90		6493.5Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150015 CIFC180 H134 N4I 41/a :219.39; 19.39; 36.077
90; 90; 90		13563.9Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150016 CIFC180 H134 N4I 41/a :219.3904; 19.3904; 36.077
90; 90; 90		13564.5Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150017 CIFC168 H134 Cl8 N4 O4I 41/a :219.72; 19.72; 35.239
90; 90; 90		13703.7Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150018 CIFC180 H132 N4 ZnI 41/a :219.612; 19.612; 36.445
90; 90; 90		14018Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150019 CIFC180 H132 N4 NiI 41/a :219.2176; 19.2176; 36.142
90; 90; 90		13347.8Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150020 CIFC168 H132 Cl8 N4 Ni O4I 41/a :219.6502; 19.6502; 35.387
90; 90; 90		13664Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150021 CIFC180 H132 N4 NiI 41/a :219.2176; 19.2176; 36.142
90; 90; 90		13347.8Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150022 CIFC127 H88 Cl14 N4P -116.2354; 18.758; 19.2789
78.364; 63.381; 88.391		5128Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Organic & biomolecular chemistry, 2005, 3, 448-453
7150023 CIFC7 H6 N4 O6P 1 21/c 18.0407; 11.7673; 11.2852
90; 108.476; 90		1012.74Katritzky, Alan R.; Scriven, Eric F. V.; Majumder, Suman; Akhmedova, Rena G.; Vakulenko, Anatoliy V.; Akhmedov, Novruz G.; Murugan, Ramiah; Abboud, Khalil A.
Preparation of nitropyridines by nitration of pyridines with nitric acid.
Organic & biomolecular chemistry, 2005, 3, 538-541
7150024 CIFC64 H64 N4 O12C 1 2/c 116.7651; 29.395; 24.507
90; 95.993; 90		12011.3Danila, Crenguta; Bolte, Michael; Böhmer, Volker
1,3-Alternate calix[4]arenes, selectively functionalized by amino groups.
Organic & biomolecular chemistry, 2005, 3, 172-184
7150025 CIFC64 H64 N4 O12P -114.1953; 14.6587; 15.3671
111.121; 92.666; 99.425		2923.2Danila, Crenguta; Bolte, Michael; Böhmer, Volker
1,3-Alternate calix[4]arenes, selectively functionalized by amino groups.
Organic & biomolecular chemistry, 2005, 3, 172-184
7150026 CIFC67 H70 Cl2 N4 O12P -113.4904; 14.1373; 17.7409
83.459; 69.464; 76.454		3078.5Danila, Crenguta; Bolte, Michael; Böhmer, Volker
1,3-Alternate calix[4]arenes, selectively functionalized by amino groups.
Organic & biomolecular chemistry, 2005, 3, 172-184
7150027 CIFC48 H58 N2 O8P -110.3423; 13.161; 16.5605
101.868; 96.988; 91.968		2185.5Danila, Crenguta; Bolte, Michael; Böhmer, Volker
1,3-Alternate calix[4]arenes, selectively functionalized by amino groups.
Organic & biomolecular chemistry, 2005, 3, 172-184
7150028 CIFC14 H17 N O3P 21 21 215.5369; 8.5297; 27.769
90; 90; 90		1311.5Cobb, Alexander J. A.; Shaw, David M.; Longbottom, Deborah A.; Gold, Johan B.; Ley, Steven V.
Organocatalysis with proline derivatives: improved catalysts for the asymmetric Mannich, nitro-Michael and aldol reactions.
Organic & biomolecular chemistry, 2005, 3, 84-96
7150029 CIFC27 H20 O SP 21 21 216.4273; 15.6636; 18.992
90; 90; 90		1912.01ter Wiel, Matthijs K. J.; Vicario, Javier; Davey, Stephen G.; Meetsma, Auke; Feringa, Ben L.
New procedure for the preparation of highly sterically hindered alkenes using a hypervalent iodine reagent.
Organic & biomolecular chemistry, 2005, 3, 28-30
7150030 CIFC11 H14 O2 SP 1 21/n 110.5744; 9.1217; 11.7111
90; 115.825; 90		1016.8Bedford, Simon T.; Grainger, Richard S.; Steed, Jonathan W.; Tisselli, Patrizia
Stereoselective synthesis of 2,5-disubstituted-1,4-oxathiane S-oxides.
Organic & biomolecular chemistry, 2005, 3, 404-406
7150031 CIFC11 H14 O2 SP 1 21 17.5387; 6; 11.4544
90; 91.308; 90		517.97Bedford, Simon T.; Grainger, Richard S.; Steed, Jonathan W.; Tisselli, Patrizia
Stereoselective synthesis of 2,5-disubstituted-1,4-oxathiane S-oxides.
Organic & biomolecular chemistry, 2005, 3, 404-406
7150032 CIFC12 H19 N O2 SI 41/a :220.9699; 20.9699; 11.2756
90; 90; 90		4958.3Bedford, Simon T.; Grainger, Richard S.; Steed, Jonathan W.; Tisselli, Patrizia
Stereoselective synthesis of 2,5-disubstituted-1,4-oxathiane S-oxides.
Organic & biomolecular chemistry, 2005, 3, 404-406
7150033 CIFC8 H12 N2 O5P -17.4377; 8.3035; 9.2515
73.265; 67.994; 71.219		492.34Hibbs, David E.; Overgaard, Jacob; Howard, Siân T; Nguyen, Thanh Ha
Experimental charge density of a potential DHO synthetase inhibitor: dimethyl-trans-2-oxohexahydro-pyrimidine-4,6-dicarboxylate.
Organic & biomolecular chemistry, 2005, 3, 441-447
7150034 CIFC12 H13 I O2P 21 21 216.6491; 6.8227; 25.8973
90; 90; 90		1174.83Allin, Steven M.; Essat, Munira; Pita, Catarina Horro; Baird, Robert D.; McKee, Vickie; Elsegood, Mark; Edgar, Mark; Andrews, David M.; Shah, Pritom; Aspinall, Ian
Applications of the amino-Cope rearrangement: synthesis of tetrahydropyran, delta-lactone and piperidine targets.
Organic & biomolecular chemistry, 2005, 3, 809-815
7150035 CIFC21 H25 N OP 21 21 214.9818; 9.4157; 37.792
90; 90; 90		1772.7Allin, Steven M.; Essat, Munira; Pita, Catarina Horro; Baird, Robert D.; McKee, Vickie; Elsegood, Mark; Edgar, Mark; Andrews, David M.; Shah, Pritom; Aspinall, Ian
Applications of the amino-Cope rearrangement: synthesis of tetrahydropyran, delta-lactone and piperidine targets.
Organic & biomolecular chemistry, 2005, 3, 809-815
7150036 CIFC19 H30 N O8 P SP 1 21 17.997; 12.221; 11.812
90; 100.647; 90		1134.5Kjaersgaard, Anne; Jørgensen, Karl Anker
Catalytic asymmetric addition of beta-keto phosphonates to an activated imine‒formation of optically active functionalized phosphonate alpha-amino acid derivatives.
Organic & biomolecular chemistry, 2005, 3, 804-808
7150037 CIFC24 H21 O3P -18.3773; 9.1657; 12.7261
94.81; 96.374; 108.948		910.99Jacobs, Ayesha; Nassimbeni, Luigi R.; Su, Hong; Taljaard, Benjamin
Xanthenol clathrates: structure, thermal stability, guest exchange and kinetics of desolvation.
Organic & biomolecular chemistry, 2005, 3, 1319-1322
7150038 CIFC24 H21 O3P -18.3762; 9.1588; 12.7193
94.893; 96.401; 108.872		909.89Jacobs, Ayesha; Nassimbeni, Luigi R.; Su, Hong; Taljaard, Benjamin
Xanthenol clathrates: structure, thermal stability, guest exchange and kinetics of desolvation.
Organic & biomolecular chemistry, 2005, 3, 1319-1322

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