Information card for entry 4032193

Structure parameters

• Formula: C31 H31 F N2 O6 S
• Calculated formula: C31 H31 F N2 O6 S
• SMILES: S(=O)(=O)(N1[C@@H](c2n(c3c(c2[C@@H](C1)c1cc(F)ccc1)cc(cc3)C)C)C(C(=O)OC)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](c2n(c3c(c2[C@H](C1)c1cc(F)ccc1)cc(cc3)C)C)C(C(=O)OC)C(=O)OC)c1ccc(cc1)C
• Title of publication: A Synthetic Route to Chiral 1,4-Disubstituted Tetrahydro-β-Carbolines via Domino Ring-Opening Cyclization of Activated Aziridines with 2-Vinylindoles.
• Authors of publication: Sayyad, Masthanvali; Wani, Imtiyaz Ahmad; Babu, Raja; Nanaji, Yerramsetti; Ghorai, Manas K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2364 - 2374
• a: 11.197 ± 0.005 Å
• b: 21.811 ± 0.005 Å
• c: 11.71 ± 0.005 Å
• α: 90 ± 0.005°
• β: 101.201 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2805.3 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1802
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No