Information card for entry 2201901

Structure parameters

• Chemical name: [6a,16b]-cis-7,7-Dimethyl-6,6a,7,16b- tetrahydrochromeno[4',3':3,4]pyrano[3,2-c]-α-naphthocoumarin
• Formula: C25 H20 O4
• Calculated formula: C25 H20 O4
• SMILES: o1c(=O)c2c(c3ccc4ccccc4c13)OC([C@@H]1COc3ccccc3[C@H]21)(C)C.o1c(=O)c2c(c3ccc4ccccc4c13)OC([C@H]1COc3ccccc3[C@@H]21)(C)C
• Title of publication: [6a,16b]-<i>cis</i>-7,7-Dimethyl-6,6a,7,16b-tetrahydrochromeno[4',3':3,4]pyrano[3,2-<i>c</i>]-α-naphthocoumarin
• Authors of publication: R. Krishna; S. Selvanayagam; M. Yogavel; D. Velmurugan; S. Manikandan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o667 - o669
• a: 12.172 ± 0.001 Å
• b: 9.14 ± 0.001 Å
• c: 18.081 ± 0.001 Å
• α: 90°
• β: 106.58 ± 0.01°
• γ: 90°
• Cell volume: 1927.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes