Information card for entry 2003254

Structure parameters

• Chemical name: 13-hydroxy-6-methoxy-4-methyl-7,12-dihydro-1,4epoxy-1H-anthra[2,3-d]-1,2- dioxepin-7,12-dione
• Formula: C19 H14 O7
• Calculated formula: C19 H14 O7
• SMILES: c1(c2c(c(c3c1[C@@H]1OO[C@@](C3)(C)O1)OC)C(=O)c1c(cccc1)C2=O)O.c1(c2c(c(c3c1[C@H]1OO[C@](C3)(C)O1)OC)C(=O)c1c(cccc1)C2=O)O
• Title of publication: A Stable Ozonide
• Authors of publication: Buckleton, J. S.; Clark, G. R.; Rickard, C. E. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 494 - 495
• a: 8.713 ± 0.004 Å
• b: 11.553 ± 0.001 Å
• c: 15.612 ± 0.006 Å
• α: 90 ± 0.02°
• β: 107.94 ± 0.05°
• γ: 90 ± 0.03°
• Cell volume: 1495.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections: 0.1745
• Weighted residual factors for significantly intense reflections: 0.1666
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No