Information card for entry 2205014

Structure parameters

• Chemical name: 15,18-dimethyl-5-dioxo-14- oxapentacyclo[11.4.1.0^2,15^.0^4,13^.0^6,11^]octadeca-3,6,8,10-tetraene- 18-carbaldehyde
• Formula: C20 H18 O4
• Calculated formula: C20 H18 O4
• SMILES: C1(=O)c2ccccc2C(=O)C2=C[C@H]3[C@H]4[C@]([C@@]12O[C@@]3(CC4)C)(C)C=O.C1(=O)c2ccccc2C(=O)C2=C[C@@H]3[C@@H]4[C@@]([C@]12O[C@]3(CC4)C)(C)C=O
• Title of publication: The natural naphthoquinone sterekunthal-B
• Authors of publication: K. Ravikumar; B. Sridhar; S. Venkat Reddy; U. Sampath Kumar; J. Madhusudana Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o494 - o496
• a: 13.3078 ± 0.0019 Å
• b: 7.9299 ± 0.0011 Å
• c: 15.168 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1600.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes