Information card for entry 4117058

Structure parameters

• Formula: C11 H11 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: C1(=N#N)C=C(C(=O)O)C(=O)C(=C1)CC(C)C
• Title of publication: Photochemistry of p-Benzoquinone Diazide Carboxylic Acids: Formation of 2,4-Didehydrophenols
• Authors of publication: Wolfram W. Sander; Götz Bucher; Holger Wandel; Elfi Kraka; Dieter Cremer; William S. Sheldrick
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 10660 - 10672
• a: 9.154 ± 0.002 Å
• b: 10.377 ± 0.002 Å
• c: 11.362 ± 0.002 Å
• α: 90°
• β: 93.69 ± 0.03°
• γ: 90°
• Cell volume: 1077.1 ± 0.4 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• 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: 0.1389
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1596
• Weighted residual factors for significantly intense reflections: 0.1274
• Goodness-of-fit parameter for all reflections: 0.907
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No