Information card for entry 2201904

Structure parameters

• Chemical name: 1,2,3,4,4a,12a-Hexahydro-2,5,5-trimethyl-1-H-[2]benzopyrano[3,2-c]coumarin
• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: o1c(=O)c2c(c3ccccc13)OC([C@H]1CC[C@@H](C[C@H]21)C)(C)C
• Title of publication: 1,2,3,4,4a,12a-Hexahydro-2,5,5-trimethyl-1<i>H</i>-[2]benzopyrano[3,2-<i>c</i>]coumarin
• Authors of publication: R. Krishna; S. Selvanayagam; M. Yogavel; D. Velmurugan; M. Shanmugasundaram; R. Raghunathan; S. Shanmuga Sundara Raj; H.-K. Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o808 - o809
• a: 8.8291 ± 0.0004 Å
• b: 9.8819 ± 0.0004 Å
• c: 18.2053 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.38 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes