Information card for entry 4505375

Structure parameters

• Formula: C25 H30 O4
• Calculated formula: C25 H30 O4
• SMILES: O1[C@@]2(O[C@@H](C(=O)CC2)[C@]21[C@@H]1C(=O)C(=C[C@]21C(C)(C)C)C(C)(C)C)c1ccccc1.O1[C@]2(O[C@H](C(=O)CC2)[C@@]21[C@H]1C(=O)C(=C[C@@]21C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Concomitant Polymorphism in a Spirobicyclic Dione
• Authors of publication: Kumar, V. S. Senthil; Sheela, K. C.; Nair, Vijay; Rath, Nigam P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1245
• a: 10.8118 ± 0.0002 Å
• b: 6.3556 ± 0.0001 Å
• c: 32.0901 ± 0.0007 Å
• α: 90°
• β: 99.259 ± 0.002°
• γ: 90°
• Cell volume: 2176.36 ± 0.07 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No