Information card for entry 1502027

Structure parameters

• Formula: C29 H41 Br O4
• Calculated formula: C29 H41 Br O4
• SMILES: BrC([C@H]1OC(=O)c2ccc(OCOC)c(c2)CC=C(C)CCC=C(C)CCC=C(C)CC1)(C)C
• Title of publication: A short asymmetric route to the bromophycolide A and D skeleton.
• Authors of publication: Lin, Hongkun; Pochapsky, Susan S.; Krauss, Isaac J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1222 - 1225
• a: 8.4428 ± 0.0006 Å
• b: 10.0656 ± 0.0007 Å
• c: 32.412 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2754.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9653
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No