Information card for entry 4024740

Structure parameters

• Formula: C19 H13 Cl N2 O2
• Calculated formula: C19 H13 Cl N2 O2
• SMILES: Clc1ccc(c2n(N3C(=O)c4c(C3=O)cccc4)ccc2C)cc1
• Title of publication: An Efficient Route to 2-Substituted N-(1-Amino-3-methylpyrrol)amides by Ring-Opening Cyclization of Benzylidene- and Alkylidenecyclopropylcarbaldehydes with Hydrazides
• Authors of publication: Xiang-Ying Tang; Min Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5983 - 5986
• a: 5.9212 ± 0.0008 Å
• b: 9.7223 ± 0.0013 Å
• c: 14.6666 ± 0.0019 Å
• α: 96.694 ± 0.002°
• β: 97.449 ± 0.002°
• γ: 100.456 ± 0.002°
• Cell volume: 814.75 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No