Information card for entry 7155111

Structure parameters

• Formula: C38 H42 N2 O2
• Calculated formula: C38 H42 N2 O2
• SMILES: O(C(=O)[C@H]1[C@@H](n2c3c(c(c2[C@@H]1c1ccccc1)C)cccc3)c1c2ccccc2n(c1)C)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• 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: 10.5253 ± 0.0007 Å
• b: 19.4986 ± 0.0012 Å
• c: 15.3673 ± 0.001 Å
• α: 90°
• β: 90.034 ± 0.002°
• γ: 90°
• Cell volume: 3153.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.3205
• Weighted residual factors for all reflections included in the refinement: 0.3306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No