Information card for entry 8000130

Structure parameters

• Formula: C25 H28 N2 O
• Calculated formula: C25 H28 N2 O
• SMILES: O[C@@H]([C@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2c1cccc2.c1ccccc1
• Title of publication: Supramolecular Chirality and Isomerism in Cinchonidine Crystals: Hierarchical Analysis on the Basis of the Asymmetric 21 Helical Columnar Assembly
• Authors of publication: Watabe, Tsuyoshi; Yoshikawa, Daisuke; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 7
• Pages of publication: 806
• a: 10.471 ± 0.003 Å
• b: 7.363 ± 0.001 Å
• c: 14.136 ± 0.003 Å
• α: 90°
• β: 104.22 ± 0.008°
• γ: 90°
• Cell volume: 1056.5 ± 0.4 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No