Information card for entry 4032912

Structure parameters

• Formula: C16 H15 N3 O4
• Calculated formula: C16 H15 N3 O4
• SMILES: c1(cc(c(cc1Cc1[nH]c2ccccc2n1)OC)OC)N(=O)=O
• 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: 36.553 ± 0.005 Å
• b: 10.5914 ± 0.0015 Å
• c: 15.847 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6135.1 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No