Information card for entry 1556074

Structure parameters

• Formula: C22 H26 N3 O3.5 S
• Calculated formula: C22 H25 N3 O3.5 S
• SMILES: O.c12ccccc1[C@@](C(=O)N2C)(c1c[nH]c2ccccc12)CNS(=O)(=O)C(C)(C)C
• Title of publication: Catalyst-Free "On-Water" Regio- and Stereospecific Ring-Opening of Spiroaziridine Oxindole: Enantiopure Synthesis of Unsymmetrical 3,3'-Bisindoles.
• Authors of publication: Hajra, Saumen; Singha Roy, Somnath; Aziz, Sk Mohammad; Das, Dhiraj
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 4082 - 4085
• a: 12.3073 ± 0.0015 Å
• b: 18.643 ± 0.002 Å
• c: 20.256 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4647.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1335
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No