Information card for entry 4032194

Structure parameters

• Formula: C29 H30 N2 O4 S
• Calculated formula: C29 H30 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H](c2n(c3c(c2[C@@H](c2ccccc2)C1)cccc3)C)CC(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](c2n(c3c(c2[C@H](c2ccccc2)C1)cccc3)C)CC(=O)OCC)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: 15.4759 ± 0.0009 Å
• b: 9.5223 ± 0.0005 Å
• c: 18.2158 ± 0.0009 Å
• α: 90°
• β: 110.754 ± 0.002°
• γ: 90°
• Cell volume: 2510.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.148
• 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: No
• Has Fobs: No