Information card for entry 7155114

Structure parameters

• Formula: C30 H27 N3
• Calculated formula: C30 H27 N3
• SMILES: c12c(c3ccccc3n1[C@H]([C@H]([C@@H]2c1ccccc1)C#N)c1cn(c2ccccc12)C)CCC.c12c(c3ccccc3n1[C@@H]([C@@H]([C@H]2c1ccccc1)C#N)c1cn(c2ccccc12)C)CCC
• Title of publication: Expedient synthesis of densely substituted pyrrolo[1,2-a]indoles.
• Authors of publication: Dethe, Dattatraya H.; Boda, Raghavender
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 5843 - 5860
• a: 9.0981 ± 0.0018 Å
• b: 20.673 ± 0.004 Å
• c: 24.866 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4676.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No