Information card for entry 2003269

Structure parameters

• Chemical name: 1-hydroxy-5,6-dihydro-12-azabenzo[a]anthracene-N-oxide
• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: c1(O)cccc2CCc3cc4ccccc4n(=O)c3c12
• Title of publication: Hindered Cavity-Shaped <i>N</i>-Oxides
• Authors of publication: Kubicki, M.; Borowiak, T.; Antkowiak, W. Z.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 458 - 461
• a: 14.257 ± 0.002 Å
• b: 7.2001 ± 0.0008 Å
• c: 12.871 ± 0.001 Å
• α: 90°
• β: 108.88 ± 0.01°
• γ: 90°
• Cell volume: 1250.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.1112
• Goodness-of-fit parameter for all reflections: 1.109
• Goodness-of-fit parameter for significantly intense reflections: 1.159
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No