Information card for entry 1546725

Structure parameters

• Chemical name: Methyl (6<i>R</i>*,6a<i>R</i>*,12b<i>R</i>*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
• Formula: C25 H24 N2 O6
• Calculated formula: C25 H24 N2 O6
• SMILES: O1C2N(C(=O)N(C(=O)C=2[C@@H]2[C@]([C@H]1c1ccccc1C)(COc1c2cccc1)C(=O)OC)C)C.O1C2N(C(=O)N(C(=O)C=2[C@H]2[C@@]([C@@H]1c1ccccc1C)(COc1c2cccc1)C(=O)OC)C)C
• Title of publication: Methyl (6<i>R</i>*,6a<i>R</i>*,12b<i>R</i>*)-2,4-dimethyl-6-(2-methylphenyl)-1,3-dioxo-2,3,4,6a,7,12b-hexahydro-1<i>H</i>,6<i>H</i>-chromeno[4',3':4,5]pyrano[2,3-<i>d</i>]pyrimidine-6a-carboxylate
• Authors of publication: Gomathi, S.; Dravida Thendral, Era; Sivakumar, G.; Sabari, V.; Usha, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: x170812
• a: 9.4087 ± 0.0005 Å
• b: 15.5422 ± 0.0007 Å
• c: 14.6143 ± 0.0007 Å
• α: 90°
• β: 91.077 ± 0.001°
• γ: 90°
• Cell volume: 2136.7 ± 0.18 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: 0.0659
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes