Information card for entry 7154767

Structure parameters

• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: N1c2c(C(=O)CC1c1ccccc1O)cccc2
• Title of publication: A study on the AMACR catalysed elimination reaction and its application to inhibitor testing.
• Authors of publication: Yevglevskis, Maksims; Lee, Guat L.; Sun, Jenny; Zhou, Shiyi; Sun, Xiaolong; Kociok-Köhn, Gabriele; James, Tony D.; Woodman, Timothy J.; Lloyd, Matthew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 612 - 622
• a: 7.9496 ± 0.0002 Å
• b: 8.5205 ± 0.0002 Å
• c: 9.6732 ± 0.0002 Å
• α: 108.919 ± 0.0009°
• β: 98.719 ± 0.001°
• γ: 103.047 ± 0.001°
• Cell volume: 585.57 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No