Information card for entry 4024321

Structure parameters

• Formula: C20 H16 O5
• Calculated formula: C20 H16 O5
• SMILES: c1(cccc2C(=O)[C@]34[C@@H]5[C@@H]6C=C[C@@H](C6)[C@]5(C)C(=O)[C@@]3(C(=O)c12)O4)OC.c1(cccc2C(=O)[C@@]34[C@H]5[C@H]6C=C[C@H](C6)[C@@]5(C)C(=O)[C@]3(C(=O)c12)O4)OC
• Title of publication: Synthesis and Rearrangement of Quinone-Embedded Epoxycyclopentenones: A New Avenue to Pyranonaphthoquinones and Indenopyranones
• Authors of publication: Saroj R. De; Sujit K. Ghorai; Dipakranjan Mal
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1598 - 1604
• a: 11.3544 ± 0.0012 Å
• b: 10.2479 ± 0.0011 Å
• c: 14.9114 ± 0.0016 Å
• α: 90°
• β: 110.991 ± 0.003°
• γ: 90°
• Cell volume: 1619.9 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No