Information card for entry 1553563

Structure parameters

• Formula: C26 H20 Cl N O3
• Calculated formula: C26 H20 Cl N O3
• SMILES: Clc1ccc(c2[nH]c(c(c2C(=O)c2ccc(OC)cc2)C(=O)C)c2ccccc2)cc1
• Title of publication: Divergent reactivity of α-azidochalcones with metal β-diketonates: tunable synthesis of substituted pyrroles and indoles
• Authors of publication: Rajaguru, Kandasamy; Mariappan, Arumugam; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 124
• a: 7.3875 ± 0.0004 Å
• b: 11.6702 ± 0.0006 Å
• c: 13.4944 ± 0.0007 Å
• α: 64.647 ± 0.001°
• β: 82.911 ± 0.001°
• γ: 77.69 ± 0.001°
• Cell volume: 1026.5 ± 0.09 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 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: 0.0347
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No