Information card for entry 2203420

Structure parameters

• Chemical name: Rotenone‒acetic acid (2/1)
• Formula: C48 H48 O14
• Calculated formula: C48 H48 O14
• SMILES: O=C1[C@H]2c3cc(OC)c(OC)cc3OC[C@H]2Oc2c1ccc1O[C@H](Cc21)C(=C)C.O=C1[C@H]2c3cc(OC)c(OC)cc3OC[C@H]2Oc2c1ccc1O[C@H](Cc21)C(=C)C.OC(=O)C
• Title of publication: Rotenone‒acetic acid (2/1)
• Authors of publication: Yang, Shi-Ping; Chen, Hong-Mei; Znang, Fan; Chen, Qiong Qiong; Yu, Xi-Bin; Huang, Ji-Guang; Xu, Han-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o532 - o534
• a: 9.1356 ± 0.0016 Å
• b: 15.359 ± 0.003 Å
• c: 15.082 ± 0.003 Å
• α: 90°
• β: 92.652 ± 0.004°
• γ: 90°
• Cell volume: 2113.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes