Information card for entry 1511961

Structure parameters

• Formula: C23 H25 Br N2 O4
• Calculated formula: C23 H25 Br N2 O4
• SMILES: Brc1ccc2N[C@H]([C@H]3[C@@H](c2c1)N(C(=O)C3)[C@H](C)c1ccc(OC)cc1)CC(=O)OC
• 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: 6.8274 ± 0.0001 Å
• b: 11.2253 ± 0.0002 Å
• c: 27.9028 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2138.46 ± 0.06 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: 0.0471
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No