Information card for entry 8104630

Structure parameters

• Formula: C18 H15 B N2 O2
• Calculated formula: C18 H15 B N2 O2
• SMILES: B1(Nc2cccc3cccc(c23)N1)c1ccccc1C(=O)OC
• Title of publication: Crystal structure of methyl 2-(1H-naphtho[1,8-de][1.3.2]diazaborinin-2(3H-yl)benzoate C18H15BN2O2
• Authors of publication: Song, Wenqi; Miao, Zongcheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 941 - 943
• a: 23.976 ± 0.003 Å
• b: 7.769 ± 0.0009 Å
• c: 32.94 ± 0.004 Å
• α: 90°
• β: 95.17 ± 0.01°
• γ: 90°
• Cell volume: 6110.8 ± 1.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No