Information card for entry 1551648

Structure parameters

• Formula: C14 H12 Br N O2
• Calculated formula: C14 H12 Br N O2
• SMILES: Brc1cc(c(cc1)O)C/[NH+]=C/c1c(cccc1)[O-]
• Title of publication: Synthesis and Crystal Structure of N-Salicylidene-2-hydroxy-5-bromobenzylamine
• Authors of publication: MASUDA, Naoyuki; KAKUTA, Yoshihisa; YOSHIOKA, Daisuke; MIKURIYA, Masahiro
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 7
• a: 11.3923 ± 0.0017 Å
• b: 12.7998 ± 0.0019 Å
• c: 8.6342 ± 0.0013 Å
• α: 90°
• β: 97.097 ± 0.003°
• γ: 90°
• Cell volume: 1249.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No