Information card for entry 2022283

Structure parameters

• Chemical name: (1<i>S</i>,4<i>R</i>,8a<i>R</i>)-13-Amino-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 H24 N2 O9
• Calculated formula: C27 H24 N2 O9
• 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: 13.5302 ± 0.0004 Å
• b: 4.6101 ± 0.0001 Å
• c: 19.3371 ± 0.0006 Å
• α: 90°
• β: 103.603 ± 0.001°
• γ: 90°
• Cell volume: 1172.33 ± 0.06 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 212.97 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0723
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes