Information card for entry 2210429

Structure parameters

• Chemical name: 4-Chloro-2-{[(R)-(3'S,8'R)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d][1,3]oxazol- 3-yl](phenyl)methyl}phenol
• Formula: C23 H20 Cl N O2
• Calculated formula: C23 H20 Cl N O2
• SMILES: c1cc(cc(c1O)[C@@H](c1ccccc1)N1[C@H]2c3ccccc3C[C@H]2OC1)Cl
• Title of publication: 4-Chloro-2-{[(<i>R</i>)-(3'<i>S</i>,8'<i>R</i>)-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>][1,3]oxazol-3-yl](phenyl)methyl}phenol
• Authors of publication: Guang-You Zhang; Wan-Hui Wang; Jian-Guo Chang; Jin-Yan Zhao; Xiang-Bo Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4078 - o4079
• a: 9.527 ± 0.0012 Å
• b: 18.657 ± 0.002 Å
• c: 22.679 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4031.1 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction 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 all reflections: 0.127
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes