Information card for entry 1502636

Structure parameters

• Formula: C23 H21 N O3
• Calculated formula: C23 H21 N O3
• SMILES: O1c2c3ccccc3oc(=O)c2[C@@]2(C[C@@]3(N([C@H]1[C@H]2c1c3cccc1)C)C)C.O1c2c3ccccc3oc(=O)c2[C@]2(C[C@]3(N([C@@H]1[C@@H]2c1c3cccc1)C)C)C
• Title of publication: Syntheses of Quaternary Carbon-Containing Oxazatricycle and Spiropyran Libraries via Multicomponent Reactions and Their Molecular Switching Properties
• Authors of publication: Lin, Chi-Hui; Chen, Jhih-Rong; Yang, Ding-Yah
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 119
• a: 9.2085 ± 0.0009 Å
• b: 9.6607 ± 0.001 Å
• c: 11.2222 ± 0.0013 Å
• α: 77.053 ± 0.001°
• β: 80.455 ± 0.002°
• γ: 71.635 ± 0.002°
• Cell volume: 918.49 ± 0.17 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No