Information card for entry 2204040

Structure parameters

• Chemical name: N,N'-Dicyclohexyl-N-[(1RS,2RS,6SR)-4-(4-methoxyphenyl)-2,6-dimethyl-3- cyclohexene-1-carbonyl]urea
• Formula: C29 H42 N2 O3
• Calculated formula: C29 H42 N2 O3
• SMILES: O=C(N(C(=O)NC1CCCCC1)C1CCCCC1)[C@@H]1[C@H](C=C(C[C@H]1C)c1ccc(OC)cc1)C.O=C(N(C(=O)NC1CCCCC1)C1CCCCC1)[C@H]1[C@@H](C=C(C[C@@H]1C)c1ccc(OC)cc1)C
• Title of publication: N,N'-Dicyclohexyl-N-[(1RS,2RS,6SR)-4-(4-methoxyphenyl)-2,6-dimethyl-3- cyclohexene-1-carbonyl]urea: an unusual crystalline enantiomeric pairing
• Authors of publication: Xie, Songwen; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1361 - o1363
• a: 15.0059 ± 0.0003 Å
• b: 10.4719 ± 0.0002 Å
• c: 16.9266 ± 0.0003 Å
• α: 90°
• β: 93.547 ± 0.001°
• γ: 90°
• Cell volume: 2654.76 ± 0.09 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 4
• 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: 0.089
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No