Information card for entry 4026447

Structure parameters

• Formula: C24 H19 Cl N2 O
• Calculated formula: C24 H19 Cl N2 O
• SMILES: N(=C\c1ccccc1C(=O)/C=C/c1ccc(cc1)Cl)/N1CCc2ccccc12
• Title of publication: 3-(Hetero)aryl-4-indolylamino-α-tetralones by Diastereoselective Internal Redox Cyclization: An "Azaenamine" Conjugate Addition
• Authors of publication: Nugzar Ghavtadze; Rishikesh Narayan; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5185 - 5197
• a: 6.0519 ± 0.0002 Å
• b: 10.2844 ± 0.0008 Å
• c: 16.941 ± 0.0008 Å
• α: 74.927 ± 0.005°
• β: 88.001 ± 0.004°
• γ: 77.262 ± 0.005°
• Cell volume: 992.79 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0788
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No