Information card for entry 2231165

Structure parameters

• Chemical name: Methyl 6-(4-chlorophenyl)-2,4-dimethyl-1,3-dioxo-1,2,3,4,6,6a,7,12b- octahydrochromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
• Formula: C24 H21 Cl N2 O6
• Calculated formula: C24 H21 Cl N2 O6
• SMILES: c1cccc2c1[C@@H]1[C@](CO2)([C@H](c2ccc(cc2)Cl)OC2=C1C(=O)N(C(=O)N2C)C)C(=O)OC.c1cccc2c1[C@H]1[C@@](CO2)([C@@H](c2ccc(cc2)Cl)OC2=C1C(=O)N(C(=O)N2C)C)C(=O)OC
• Title of publication: Methyl 6-(4-chlorophenyl)-2,4-dimethyl-1,3-dioxo-1,2,3,4,6,6a,7,12b-octahydrochromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
• Authors of publication: Kanchanadevi, J.; Anbalagan, G.; Sivakumar, G.; Bakthadoss, M.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1990
• a: 10.6177 ± 0.0005 Å
• b: 11.9973 ± 0.0005 Å
• c: 17.5532 ± 0.0008 Å
• α: 90°
• β: 99.751 ± 0.002°
• γ: 90°
• Cell volume: 2203.69 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes