Information card for entry 2022284

Structure parameters

• Chemical name: (1<i>S</i>,4<i>R</i>,8a<i>R</i>)-13-Amino-11-chloro-1,15,16-trihydroxy-4-methoxy-12-methyl-3,4,8a,13-tetrahydro-1<i>H</i>-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-<i>g</i>]isoquinoline-14,17(2<i>H</i>,9<i>H</i>)-dione
• Formula: C27 H23 Cl N2 O9
• Calculated formula: C27 H23 Cl N2 O9
• SMILES: Clc1c2c(c(=O)n(N)c1C)c(O)c1c3c(O)c4C(=O)C5[C@@H](O)CC[C@@H](OC)C=5Oc4c4OCO[C@@H](c34)Cc1c2
• Title of publication: Albofungin and chloroalbofungin: antibiotic crystals with 2D but not 3D isostructurality
• Authors of publication: Ye, Wenkang; She, Weiyi; Sung, Herman H.-Y.; Qian, Peiyuan; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1100 - 1107
• a: 40.6637 ± 0.0009 Å
• b: 4.52749 ± 0.00012 Å
• c: 12.7049 ± 0.0003 Å
• α: 90°
• β: 98.027 ± 0.002°
• γ: 90°
• Cell volume: 2316.11 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes