Information card for entry 2207519

Structure parameters

• Common name: Nigricin
• Chemical name: 4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
• Formula: C17 H12 O6
• Calculated formula: C17 H12 O6
• SMILES: COc1c2OCOc2cc2c1c(=O)c(co2)c1ccc(cc1)O
• Title of publication: 4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
• Authors of publication: Jeannie Bee-Jan Teh; Hoong-Kun Fun; Ibrahim Abdul Razak; Suad Naheed; M. Iqbal Choudhary; Shazia Anjum
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4310 - o4312
• a: 11.0058 ± 0.0007 Å
• b: 10.199 ± 0.0007 Å
• c: 12.7693 ± 0.0008 Å
• α: 90°
• β: 106.922 ± 0.001°
• γ: 90°
• Cell volume: 1371.27 ± 0.15 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes