Information card for entry 8107013

Structure parameters

• Formula: C18 H19 Br N2 O5
• Calculated formula: C18 H19 Br N2 O5
• SMILES: Brc1ccc(O)c(c1)/C=N/OCCO/N=C/c1cccc(OCC)c1O
• Title of publication: Crystal structure of 4-bromo-2-(8-(3-ethoxy-2-hydroxyphenyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl)phenol, C18H19BrN2O5
• Authors of publication: Dong, Xiu-Yan; Liu, Jia-Cheng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 3
• Pages of publication: 805 - 807
• a: 9.0429 ± 0.0007 Å
• b: 9.5752 ± 0.0011 Å
• c: 11.8422 ± 0.0015 Å
• α: 70.954 ± 0.011°
• β: 84.794 ± 0.008°
• γ: 72.691 ± 0.008°
• Cell volume: 925.34 ± 0.19 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No