Information card for entry 7151017

Structure parameters

• Formula: C22 H18 O3
• Calculated formula: C22 H18 O3
• SMILES: c1(=O)c2c(cc(C)o1)c1c(c3ccccc23)C(=O)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1.c1(=O)c2c(cc(C)o1)c1c(c3ccccc23)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
• Title of publication: A natural light induced regioselective 6π-electrocyclisation‒oxidative aromatisation reaction: experimental and theoretical insights
• Authors of publication: Moulton, Benjamin E.; Dong, Hao; O'Brien, Ciara T.; Duckett, Simon B.; Lin, Zhenyang; Fairlamb, Ian J. S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 24
• Pages of publication: 4523 - 4532
• a: 8.1515 ± 0.0008 Å
• b: 10.0702 ± 0.001 Å
• c: 10.3368 ± 0.001 Å
• α: 71.999 ± 0.002°
• β: 80.438 ± 0.002°
• γ: 71.163 ± 0.002°
• Cell volume: 761.69 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No