Information card for entry 2238662

Structure parameters

• Chemical name: (6,6-Dimethyl-1-phenyl-6,7-dihydro-5<i>H</i>-pyrrolizin-2-yl)(thiophen-2-yl)methanone
• Formula: C20 H19 N O S
• Calculated formula: C20 H19 N O S
• SMILES: O=C(c1cn2c(c1c1ccccc1)CC(C2)(C)C)c1cccs1
• Title of publication: (6,6-Dimethyl-1-phenyl-6,7-dihydro-5<i>H</i>-pyrrolizin-2-yl)(thiophen-2-yl)methanone
• Authors of publication: Liu, Yu-min; Zhong, Jia-liang; Sun, Wen-xia; Zhang, Fu-li; Liu, He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1513
• a: 16.251 ± 0.003 Å
• b: 10.473 ± 0.002 Å
• c: 19.973 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3399.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No