Information card for entry 2017387

Structure parameters

• Chemical name: 1-{2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl}- 2-methylpropan-2-ol
• Formula: C21 H27 N O2
• Calculated formula: C21 H27 N O2
• SMILES: N1(CC(O)(C)C)CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
• Title of publication: Crystal packing in the structures of diethanolamine derivatives
• Authors of publication: Churakov, Andrei V.; Lermontova, Elmira Kh.; Zaitsev, Kirill V.; Huang, Mengmeng; Karlov, Sergey S.; Zaitseva, Galina S.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o587 - o592
• a: 8.5024 ± 0.0004 Å
• b: 11.948 ± 0.0005 Å
• c: 17.6485 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1792.85 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes