Information card for entry 7153337

Structure parameters

• Formula: C21 H18 Br N O3
• Calculated formula: C21 H18 Br N O3
• SMILES: Brc1cc2OCOc2cc1[C@@H]1Nc2ccc(cc2[C@@H]2C=CC[C@H]12)C(=O)C.Brc1cc2OCOc2cc1[C@H]1Nc2ccc(cc2[C@H]2C=CC[C@@H]12)C(=O)C
• Title of publication: Highly efficient synthesis and characterization of the GPR30-selective agonist G-1 and related tetrahydroquinoline analogs.
• Authors of publication: Burai, Ritwik; Ramesh, Chinnasamy; Shorty, Marvin; Curpan, Ramona; Bologa, Cristian; Sklar, Larry A.; Oprea, Tudor; Prossnitz, Eric R.; Arterburn, Jeffrey B.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 2252 - 2259
• a: 10.0852 ± 0.0009 Å
• b: 10.6038 ± 0.0009 Å
• c: 31.868 ± 0.003 Å
• α: 90°
• β: 91.353 ± 0.005°
• γ: 90°
• Cell volume: 3407.1 ± 0.5 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No