Information card for entry 2216990

Structure parameters

• Common name: 5,11a,15b-cis-3-methyl-1-phenylpyrazolo[3,2-c]-5,11a,12,13,14,15b- octahydro-1H-pyrano [2,3,4-kl]xanthene
• Chemical name: cis-3-Methyl-1-phenyl-8a,9,10,11,12,12a,12b-hexahydro-\ 1H,3bH-pyrazolo[3,4:2',3']pyrano[4',5',6'-kl]xanthene
• Formula: C23 H22 N2 O2
• Calculated formula: C23 H22 N2 O2
• SMILES: Cc1nn(c2c1[C@H]1[C@H]3[C@@H](O2)CCC[C@H]3Oc2c1cccc2)c1ccccc1.Cc1nn(c2c1[C@@H]1[C@@H]3[C@H](O2)CCC[C@@H]3Oc2c1cccc2)c1ccccc1
• Title of publication: <i>cis</i>-3-Methyl-1-phenyl-8a,9,10,11,12,12a,12b-hexahydro-1<i>H</i>,3b<i>H</i>-pyrazolo[3,4:2',3']pyrano[4',5',6'-<i>kl</i>]xanthene
• Authors of publication: E. Theboral Sugi Kamala; S. Nirmala; L. Sudha; E. Ramesh; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o245 - o246
• a: 9.805 ± 0.0003 Å
• b: 18.8687 ± 0.0006 Å
• c: 19.9641 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3693.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0687
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes