Information card for entry 7150316

Structure parameters

• Formula: C7 H7 Cl N4 O
• Calculated formula: C7 H7 Cl N4 O
• SMILES: n1nnn2cc(cc(c12)OCC)Cl
• Title of publication: Synthesis of 1,3-diazepines and ring contraction to cyanopyrroles.
• Authors of publication: Reisinger, Ales; Bernhardt, Paul V.; Wentrup, Curt
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 246 - 256
• a: 7.792 ± 0.001 Å
• b: 10.213 ± 0.002 Å
• c: 11.809 ± 0.003 Å
• α: 105.66 ± 0.02°
• β: 94.91 ± 0.03°
• γ: 102.04 ± 0.02°
• Cell volume: 874.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1401
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No