Information card for entry 2216166

Structure parameters

• Chemical name: cis-1-Ethyl-4,4,10-trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro- 11H-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one
• Formula: C26 H30 N2 O4 S
• Calculated formula: C26 H30 N2 O4 S
• SMILES: CC[C@@H]1[C@H]2c3c(OC([C@H]2CN1S(=O)(=O)c1ccc(cc1)C)(C)C)c1ccccc1n(c3=O)C.CC[C@H]1[C@@H]2c3c(OC([C@@H]2CN1S(=O)(=O)c1ccc(cc1)C)(C)C)c1ccccc1n(c3=O)C
• Title of publication: <i>cis</i>-1-Ethyl-4,4,10-trimethyl-2-tosyl-1,2,3,3a,4,11b-hexahydro-11<i>H</i>-pyrrolo[3,4-<i>c</i>]pyrano[5,6-<i>c</i>]quinolin-11-one
• Authors of publication: K. Chinnakali; D. Sudha; M. Jayagopi; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4491 - o4492
• a: 10.4111 ± 0.0002 Å
• b: 13.8576 ± 0.0002 Å
• c: 18.046 ± 0.0003 Å
• α: 90°
• β: 117.834 ± 0.001°
• γ: 90°
• Cell volume: 2302.33 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0856
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes