Information card for entry 7212782

Structure parameters

• Common name: TADDOL FORM B
• Chemical name: TADDOL FORM B
• Formula: C21 H26 O4
• Calculated formula: C21 H26 O4
• SMILES: O1[C@H]([C@](O)(C)c2ccccc2)[C@H](OC1(C)C)[C@@](O)(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: 10.882 ± 0.002 Å
• b: 7.4911 ± 0.0015 Å
• c: 12.618 ± 0.003 Å
• α: 90°
• β: 110.599 ± 0.003°
• γ: 90°
• Cell volume: 962.8 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 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: 0.0398
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No