Information card for entry 7212781

Structure parameters

• Common name: TADDOL FORM A
• Chemical name: TADDOL FORM A
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O[C@@]([C@@H]1OC(O[C@H]1[C@](O)(c1ccccc1)C)(C)C)(c1ccccc1)C
• Title of publication: Polymorphism in a TADDOL analogue induced by the presence of a chiral impurity
• Authors of publication: Prasad, Kavirayani R.; Chandrakumar, Appayee; Dikundwar, Amol G.; Guru Row, T. N.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3452
• a: 8.5968 ± 0.0008 Å
• b: 9.756 ± 0.0009 Å
• c: 23.391 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.8 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No