Information card for entry 2200849

Structure parameters

• Formula: C15 H13 Br O3
• Calculated formula: C15 H13 Br O3
• SMILES: BrC1C(OC2=C(C(=O)C(=O)c3ccccc23)C1)(C)C
• Title of publication: 3-Bromo-β-lapachone
• Authors of publication: De Simone, C. A.; Malta, V. R. S.; Pereira, M.A.; Bispo, J.R.S.; Pinto, A.V.; Pinto, M.C.F.R
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o296 - o297
• a: 11.823 ± 0.002 Å
• b: 8.191 ± 0.002 Å
• c: 13.894 ± 0.003 Å
• α: 90°
• β: 106.05 ± 0.01°
• γ: 90°
• Cell volume: 1293.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes