Information card for entry 2225327

Structure parameters

• Chemical name: (1<i>R</i>*,2<i>R</i>*)-1-(7-Bromo-3-methoxynaphthalen- 2-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
• Formula: C33 H32 Br N O2
• Calculated formula: C33 H32 Br N O2
• SMILES: Brc1cc2cc(c(OC)cc2cc1)[C@@H](c1ccccc1)[C@@](O)(c1c2ccccc2ccc1)CCN(C)C.Brc1cc2cc(c(OC)cc2cc1)[C@H](c1ccccc1)[C@](O)(c1c2ccccc2ccc1)CCN(C)C
• Title of publication: (1<i>R</i>*,2<i>R</i>*)-1-(7-Bromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
• Authors of publication: Liu, Ping; Zhong, Wu; Chen, Pengfei; Yang, Xiaohong; Li, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o636
• a: 12.716 ± 0.003 Å
• b: 12.505 ± 0.004 Å
• c: 17.771 ± 0.004 Å
• α: 90°
• β: 110.863 ± 0.007°
• γ: 90°
• Cell volume: 2640.6 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes