Information card for entry 7155966

Structure parameters

• Formula: C14 H15 Cl2 N3 O2
• Calculated formula: C14 H15 Cl2 N3 O2
• SMILES: Clc1nc2n(CCn3c2cc(C(=O)OC(C)(C)C)c3)c1Cl
• Title of publication: Pd-Catalyzed Regioselective Intramolecular Dehydrogenative C-5 Cross Coupling in an N-substituted Pyrrole-Azole System
• Authors of publication: Singh, Ravi Prakash; Tripathi, Krishna Nand; Ray, Devalina
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2017
• a: 6.531 ± 0.003 Å
• b: 8.903 ± 0.005 Å
• c: 13.722 ± 0.007 Å
• α: 101.653 ± 0.009°
• β: 93.785 ± 0.01°
• γ: 103.989 ± 0.01°
• Cell volume: 752.7 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No