Information card for entry 4032913

Structure parameters

• Formula: C14 H9 N3 O
• Calculated formula: C14 H9 N3 O
• SMILES: c12ccccc1c(c1[nH]c3c(cccc3)n1)on2
• Title of publication: Diverting Reactive Intermediates Toward Unusual Chemistry: Unexpected Anthranil Products from Davis-Beirut Reaction.
• Authors of publication: Zhu, Jie S.; Son, Jung-Ho; Teuthorn, Andrew P.; Haddadin, Makhluf J.; Kurth, Mark J.; Tantillo, Dean J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10875 - 10882
• a: 28.443 ± 0.009 Å
• b: 5.5707 ± 0.0014 Å
• c: 15.837 ± 0.008 Å
• α: 90°
• β: 121.19 ± 0.02°
• γ: 90°
• Cell volume: 2146.6 ± 1.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 4
• 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: 0.0597
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No