Information card for entry 4023342

Structure parameters

• Chemical name: 4-[1-(4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carbonyl)- piperidin-4-yl]-3-[1-(4,7,7-trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane- 1-carbonyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-butyric acid methyl ester
• Formula: C40 H56 N2 O9
• Calculated formula: C40 H56 N2 O9
• SMILES: C1C[C@]2(C(C)([C@@]1(C(=O)O2)C)C)C(=O)N1CCC(C[C@@H](CC(=O)OC)[C@H]2Cc3ccccc3N(C(=O)[C@@]34C([C@](C)(C(=O)O4)CC3)(C)C)C2)CC1.CO
• Title of publication: Suzuki-Miyaura Approach to JNJ-26076713, an Orally Active Tetrahydroquinoline-Containing α~v~β~3~/α~v~β~5~ Integrin Antagonist. Enantioselective Synthesis and Stereochemical Studies
• Authors of publication: William A. Kinney; Christopher A. Teleha; Andrew S. Thompson; Maria Newport; Ryan Hansen; Scott Ballentine; Shyamali Ghosh; Andrew Mahan; Gabriela Grasa; Antonio Zanotti-Gerosa; Jules Dingenen; Carsten Schubert; Yong Zhou; Gregory C. Leo; David F. McComsey; Rosemary J. Santulli; Bruce E. Maryanoff
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2302 - 2310
• a: 6.89 ± 0.0014 Å
• b: 13.61 ± 0.003 Å
• c: 19.8 ± 0.004 Å
• α: 90°
• β: 91.23 ± 0.03°
• γ: 90°
• Cell volume: 1856.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No