Information card for entry 4035709

Structure parameters

• Formula: C31 H27 F N2 O2 S
• Calculated formula: C31 H27 F N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H](c2ccc(F)cc2)c2n(c3c(cccc3)c2C)C[C@H]1c1ccccc1)c1ccc(C)cc1
• Title of publication: Stereoselective Construction of Pyrazinoindoles and Oxazinoindoles via Ring-Opening/Pictet-Spengler Reaction of Aziridines and Epoxides with 3-Methylindoles and Carbonyls.
• Authors of publication: Wani, Imtiyaz Ahmad; Das, Subhomoy; Mondal, Shobhan; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14553 - 14567
• a: 10.916 ± 0.0011 Å
• b: 14.1012 ± 0.0014 Å
• c: 16.5017 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.113
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No