Information card for entry 1511767

Structure parameters

• Formula: C23 H27 Br O4
• Calculated formula: C23 H27 Br O4
• SMILES: Brc1ccc(C(=O)OC[C@@]2([C@H]3[C@@H]4C(=CC[C@H]3[C@]4(C)CCC2)C)C(=O)OC)cc1
• Title of publication: α-Longipinene Derivatives from Santolina Viscosa. A Conformational Analysis of the Cycloheptane Ring
• Authors of publication: Alejandro F. Barrero; M. Mar Herrador; José Molina; José F. Quílez; Miguel Quirós
• Journal of publication: Journal of Natural Products
• Year of publication: 1994
• Journal volume: 57
• Pages of publication: 873 - 881
• a: 6.669 ± 0.002 Å
• b: 9.235 ± 0.003 Å
• c: 10.462 ± 0.004 Å
• α: 67.05 ± 0.01°
• β: 73.43 ± 0.02°
• γ: 69.22 ± 0.02°
• Cell volume: 546.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No