Information card for entry 2240580

Structure parameters

• Chemical name: 14-Methyl-11-(3-methylphenyl)-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: O1[C@@H]([C@]23[C@@](N(CC3)C)(c3c(NC2=O)cccc3)C1=O)c1cc(ccc1)C.O1[C@H]([C@@]23[C@](N(CC3)C)(c3c(NC2=O)cccc3)C1=O)c1cc(ccc1)C
• Title of publication: Crystal structure of 14-methyl-11-(3-methylphenyl)-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione
• Authors of publication: Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o379 - o380
• a: 10.4772 ± 0.0007 Å
• b: 8.6834 ± 0.0006 Å
• c: 19.1123 ± 0.0013 Å
• α: 90°
• β: 92.49 ± 0.002°
• γ: 90°
• Cell volume: 1737.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes