Information card for entry 2227884

Structure parameters

• Chemical name: <i>rac</i>-1-(6-Hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro- 2,1-benzoxazol-5-yl)ethanone
• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: n1oc(c2[C@@H]([C@H]([C@@](O)(Cc12)C)C(=O)C)c1ccccc1)C.n1oc(c2[C@H]([C@@H]([C@](O)(Cc12)C)C(=O)C)c1ccccc1)C
• Title of publication: <i>rac</i>-1-(6-Hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2,1-benzoxazol-5-yl)ethanone
• Authors of publication: Maharramov, Abel M.; Ismiyev, Arif I.; Rashidov, Bahruz A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3030
• a: 16.1518 ± 0.0009 Å
• b: 5.5353 ± 0.0003 Å
• c: 17.2956 ± 0.0009 Å
• α: 90°
• β: 103.496 ± 0.001°
• γ: 90°
• Cell volume: 1503.61 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes