Information card for entry 2211991

Structure parameters

• Chemical name: (2R,3aS,8aR)-2-(4-Methoxyphenyl)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazole
• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: O1[C@@H](N[C@@H]2[C@H]1Cc1c2cccc1)c1ccc(OC)cc1
• Title of publication: (2<i>R</i>,3a<i>S</i>,8a<i>R</i>)-2-(4-Methoxyphenyl)-3,3a,8,8a-tetrahydro-2<i>H</i>-indeno[1,2-<i>d</i>]oxazole
• Authors of publication: Uchida, Akira; Hattori, Tetsutaro; Yamaura, Masanori
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o420 - o421
• a: 9.6402 ± 0.0011 Å
• b: 5.5377 ± 0.0006 Å
• c: 12.5743 ± 0.0015 Å
• α: 90°
• β: 101.163 ± 0.002°
• γ: 90°
• Cell volume: 658.57 ± 0.13 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes