Information card for entry 2202656

Structure parameters

• Formula: C23 H25 N O S
• Calculated formula: C23 H25 N O S
• SMILES: COC([C@@H]1CCCN1Cc1cscc1)(c1ccccc1)c1ccccc1
• Title of publication: (<i>S</i>)-2-(Methoxydiphenylmethyl)-1-(thiophen-3-ylmethyl)pyrrolidine
• Authors of publication: Erica Martin; A. Leigh Winfrey; Jason B. Human; C. Zachary Carlin; Daniel S. Jones; Craig A. Ogle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1970 - o1971
• a: 7.473 ± 0.001 Å
• b: 8.082 ± 0.001 Å
• c: 32.6 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1968.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes