Information card for entry 1553979

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: c12ccccc1c1c(cc2)O[C@@H]2[C@]3([C@@H]1OCC3)CCCO2.c12ccccc1c1c(cc2)O[C@H]2[C@@]3([C@H]1OCC3)CCCO2
• Title of publication: Tandem Prins-type cyclization for the stereoselective construction of fused polycyclic ring systems
• Authors of publication: Someswarao, B.; P., Rasvan Khan; Reddy, B. Jagan Mohan; B., Sridhar; B., V. Subba Reddy
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1320
• a: 12.6396 ± 0.001 Å
• b: 9.6186 ± 0.0008 Å
• c: 11.8318 ± 0.0009 Å
• α: 90°
• β: 103.394 ± 0.001°
• γ: 90°
• Cell volume: 1399.33 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No