Information card for entry 2015495

Structure parameters

• Common name: 2005rm01ch01
• Chemical name: β-Lapachone
• Formula: C15 H14 O3
• Calculated formula: C15 H14 O3
• SMILES: c12ccccc1C(=O)C(=O)C1=C2OC(CC1)(C)C
• Title of publication: β-Lapachone
• Authors of publication: Cunha-Filho, Marcilio S. S; Landin, Mariana; Martinez-Pacheco, Ramon; Dacunha-Marinho, Bruno
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o473 - o475
• a: 12.8995 ± 0.0006 Å
• b: 6.8681 ± 0.0003 Å
• c: 26.6419 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.34 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes