Information card for entry 4035711

Structure parameters

• Formula: C30 H31 N3 O4 S
• Calculated formula: C30 H31 N3 O4 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@H](n3c4c(c(c3[C@@H]1c1ccc(N(=O)=O)cc1)C)cccc4)CCCCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2[C@@H](n3c4c(c(c3[C@H]1c1ccc(N(=O)=O)cc1)C)cccc4)CCCCC2)c1ccc(cc1)C
• 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: 9.4268 ± 0.0007 Å
• b: 11.8262 ± 0.0009 Å
• c: 13.4376 ± 0.001 Å
• α: 106.439 ± 0.002°
• β: 106.993 ± 0.002°
• γ: 94.519 ± 0.002°
• Cell volume: 1352.63 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1263
• 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