Information card for entry 4024914

Structure parameters

• Formula: C18 H21 Br O3
• Calculated formula: C18 H21 Br O3
• SMILES: BrC1=C[C@H]2[C@@H]([C@H]([C@@H]1COCc1ccccc1)C=C)[C@@H](OC2)O.BrC1=C[C@@H]2[C@H]([C@@H]([C@H]1COCc1ccccc1)C=C)[C@H](OC2)O
• Title of publication: Studies on the Synthesis of the ABC Rings of (\±)-Hexacyclinic Acid
• Authors of publication: Paul A. Clarke; Andrew P. Cridland; Gabriele A. Rolla; Mudassar Iqbal; Nigel P. Bainbridge; Adrian C. Whitwood; Claire Wilson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7812 - 7821
• a: 6.1238 ± 0.0005 Å
• b: 11.6675 ± 0.0009 Å
• c: 11.9189 ± 0.0009 Å
• α: 92.441 ± 0.001°
• β: 103.293 ± 0.001°
• γ: 101.566 ± 0.001°
• Cell volume: 808.43 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No