Information card for entry 1540741

Structure parameters

• Formula: C14 H10 N2
• Calculated formula: C14 H10 N2
• SMILES: n1nc2c(cc1c1ccccc1)cccc2
• Title of publication: Multicomponent Coupling Cyclization Access to Cinnolines via in Situ Generated Diazene with Arynes, and α-Bromo Ketones.
• Authors of publication: Shu, Wen-Ming; Ma, Jun-Rui; Zheng, Kai-Lu; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 196 - 199
• a: 6.163 ± 0.002 Å
• b: 13.541 ± 0.005 Å
• c: 12.998 ± 0.005 Å
• α: 90°
• β: 101.222 ± 0.006°
• γ: 90°
• Cell volume: 1064 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.1048
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No