Information card for entry 2200445

Structure parameters

• Chemical name: 1-Methylethyl 2-[(1-bromo-2-naphthalenyl)oxy]ethanoate
• Formula: C15 H15 Br O3
• Calculated formula: C15 H15 Br O3
• SMILES: Brc1c2c(cccc2)ccc1OCC(=O)OC(C)C
• Title of publication: 1-Methylethyl 2-[(1-bromo-2-naphthyl)oxy]ethanoate
• Authors of publication: Janet M. S. Skakle; Solange M. S. V. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o767 - o768
• a: 10.3369 ± 0.0004 Å
• b: 4.7557 ± 0.0002 Å
• c: 14.2208 ± 0.0007 Å
• α: 90°
• β: 102.495 ± 0.0018°
• γ: 90°
• Cell volume: 682.52 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes