Information card for entry 7119726

Structure parameters

• Formula: C19 H13 Cl O2
• Calculated formula: C19 H13 Cl O2
• SMILES: Clc1ccc2c(c(C=O)ccc2c1)C(=O)c1ccc(cc1)C
• Title of publication: Metal-free benzannulation of 1,7-diynes towards unexpected 1-aroyl-2-naphthaldehydes and their application in fused aza-heterocyclic synthesis.
• Authors of publication: Wang, Ai-Fang; Zhou, Peng; Zhu, Yi-Long; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3369 - 3372
• a: 9.8188 ± 0.0009 Å
• b: 12.2691 ± 0.0011 Å
• c: 13.2128 ± 0.0012 Å
• α: 90°
• β: 108.004 ± 0.002°
• γ: 90°
• Cell volume: 1513.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No