Information card for entry 7112685

Structure parameters

• Formula: C22 H26 Cl N O2
• Calculated formula: C22 H26 Cl N O2
• SMILES: Cn1cc2c3c1cccc3[C@]1(C=O)[C@@](CC)(C)[C@@H](C[C@H](C2(C)C)C1=O)Cl.Cn1cc2c3c1cccc3[C@@]1(C=O)[C@](CC)(C)[C@H](C[C@@H](C2(C)C)C1=O)Cl
• 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: 9.746 ± 0.003 Å
• b: 13.298 ± 0.004 Å
• c: 15.127 ± 0.005 Å
• α: 90°
• β: 106.377 ± 0.005°
• γ: 90°
• Cell volume: 1881 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1319
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No