Information card for entry 4027968

Structure parameters

• Common name: organic
• Chemical name: organic
• Formula: C15 H15 Cl N2 O4
• Calculated formula: C15 H15 Cl N2 O4
• SMILES: n1(nc(cc1CC(=O)OC)C(=O)OCC)c1ccc(cc1)Cl
• Title of publication: Vinylogous Reactivity of Enol Diazoacetates with Donor-Acceptor Substituted Hydrazones. Synthesis of Substituted Pyrazole Derivatives
• Authors of publication: Xinfang Xu; Peter Y. Zavalij; Wenhao Hu; Michael P. Doyle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1583 - 1588
• a: 10.8557 ± 0.0008 Å
• b: 7.3889 ± 0.0005 Å
• c: 19.8046 ± 0.0014 Å
• α: 90°
• β: 100.406 ± 0.001°
• γ: 90°
• Cell volume: 1562.43 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes