Information card for entry 1555766

Structure parameters

• Formula: C13 H13 Br N2 O3
• Calculated formula: C13 H13 Br N2 O3
• SMILES: Brc1ccccc1Cc1[nH]nc(OC)c1C(=O)OC
• Title of publication: Divergent Reactivity of Nitrocyclopropanes with Huisgen Zwitterions and Facile Syntheses of 3-Alkoxy Pyrazolines and Pyrazoles.
• Authors of publication: Yang, Changjiang; Liu, Wei; He, Zijian; He, Zhengjie
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4936 - 4939
• a: 8.296 ± 0.003 Å
• b: 8.793 ± 0.003 Å
• c: 10.13 ± 0.003 Å
• α: 100.061 ± 0.002°
• β: 106.015 ± 0.004°
• γ: 108.472 ± 0.002°
• Cell volume: 645.2 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No