Information card for entry 4035710

Structure parameters

• Formula: C31.5 H27 Br Cl N3 O4 S
• Calculated formula: C31.5 H27 Br Cl N3 O4 S
• SMILES: Brc1cc2c(c3n(c2cc1)C[C@H](N(S(=O)(=O)c1ccc(cc1)C)[C@H]3c1ccc(N(=O)=O)cc1)c1ccccc1)C.Brc1ccc2n3c(c(c2c1)C)[C@H](N(S(=O)(=O)c1ccc(cc1)C)[C@H](C3)c1ccccc1)c1ccc(N(=O)=O)cc1.ClCCl
• 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: 9.7286 ± 0.0005 Å
• b: 17.3772 ± 0.0008 Å
• c: 17.4481 ± 0.0008 Å
• α: 101.616 ± 0.001°
• β: 90.589 ± 0.001°
• γ: 102.62 ± 0.001°
• Cell volume: 2814.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No