Information card for entry 7150762

Structure parameters

• Formula: C16 H18 Cl N3 O4
• Calculated formula: C16 H18 Cl N3 O4
• SMILES: Clc1ccc(C(=N\N(C(=O)OC(C)C)C(=O)OC(C)C)\C#N)cc1
• Title of publication: The reaction of acyl cyanides with “Huisgen zwitterion”: an interesting rearrangement involving ester group migration between oxygen and nitrogen atoms
• Authors of publication: Liu, Xu-Guang; Wei, Yin; Shi, Min
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4708 - 4714
• a: 10.823 ± 0.0018 Å
• b: 6.4408 ± 0.0011 Å
• c: 25.686 ± 0.004 Å
• α: 90°
• β: 100.893 ± 0.003°
• γ: 90°
• Cell volume: 1758.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No