Information card for entry 7155113

Structure parameters

• Formula: C29 H26 N2 O
• Calculated formula: C29 H26 N2 O
• SMILES: n12c3c(c(c2[C@@H](c2ccccc2)[C@@H]([C@H]1c1c2c(n(c1)C)cccc2)C(=O)C)C)cccc3.n12c3c(c(c2[C@H](c2ccccc2)[C@H]([C@@H]1c1c2c(n(c1)C)cccc2)C(=O)C)C)cccc3
• 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: 9.752 ± 0.014 Å
• b: 11.395 ± 0.016 Å
• c: 12.462 ± 0.017 Å
• α: 105.79 ± 0.03°
• β: 107.47 ± 0.02°
• γ: 99.95 ± 0.02°
• Cell volume: 1221 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1476
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No