Information card for entry 7106403

Structure parameters

• Formula: C11 H9 N O3
• Calculated formula: C11 H9 N O3
• SMILES: O=C1c2c(N/C1=C\C(=O)OC)cccc2
• Title of publication: Reaction of Arynes with Amino Acid Esters
• Authors of publication: Kentaro Okuma; Nahoko Matsunaga; Noriyoshi Nagahora; Kosei Shioji; Yoshinobu Yokomori
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5822
• a: 13.145 ± 0.0011 Å
• b: 5.32 ± 0.0004 Å
• c: 17.294 ± 0.002 Å
• α: 90°
• β: 127.636 ± 0.004°
• γ: 90°
• Cell volume: 957.73 ± 0.16 ų
• Cell temperature: 298 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: 0.1113
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.478
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No