Information card for entry 7112687

Structure parameters

• Formula: C22 H23 N O2
• Calculated formula: C22 H23 N O2
• SMILES: Cn1c2cccc3c2c(c1)C(C)(C)[C@@H]1C(=O)[C@@]3(C=O)C(=C(C=C)C1)C.Cn1c2cccc3c2c(c1)C(C)(C)[C@H]1C(=O)[C@]3(C=O)C(=C(C=C)C1)C
• Title of publication: Stereocontrolled synthesis of 20,21-dihydro N-methylwelwitindolinone B isothiocyanate.
• Authors of publication: Bhat, Vikram; Rawal, Viresh H.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 34
• Pages of publication: 9705 - 9707
• a: 9.579 ± 0.005 Å
• b: 10.734 ± 0.005 Å
• c: 16.874 ± 0.008 Å
• α: 84.784 ± 0.009°
• β: 89.891 ± 0.009°
• γ: 75.579 ± 0.008°
• Cell volume: 1673 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No