Information card for entry 1511960

Structure parameters

• Formula: C25 H27 Br N2 O5
• Calculated formula: C25 H27 Br N2 O5
• SMILES: Brc1cc2[C@H]3N([C@H](C)c4ccc(OC)cc4)C(=O)C[C@H]3C(=O)N(c2cc1)C(=O)OC(C)(C)C
• Title of publication: Asymmetric synthesis of (-)-martinellic Acid.
• Authors of publication: Davies, Stephen G.; Fletcher, Ai M.; Lee, James A.; Lorkin, Thomas J. A.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 2050 - 2053
• a: 9.681 ± 0.0002 Å
• b: 12.7183 ± 0.0002 Å
• c: 19.2223 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2366.76 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9336
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No