Information card for entry 4023112

Structure parameters

• Formula: C26 H30 Cl F3 N2 O4
• Calculated formula: C26 H30 Cl F3 N2 O4
• SMILES: Clc1c([C@@H](O)C(=O)[O-])cccc1.FC(F)(F)c1cc2c3c([nH]c2cc1)C[C@H]1CC[NH2+]C[C@@H]1[C@H]3C.OC
• Title of publication: Stereoselective Synthesis of a MCHr1 Antagonist
• Authors of publication: Denise Andersen; Thomas Storz; Pingli Liu; Xin Wang; Leping Li; Pingchen Fan; Xiaoqi Chen; Alan Allgeier; Alain Burgos; Jason Tedrow; Jean Baum; Ying Chen; Rich Crockett; Liang Huang; Rashid Syed; Robert D. Larsen; Mike Martinelli
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9648 - 9655
• a: 12.749 ± 0.003 Å
• b: 7.451 ± 0.002 Å
• c: 13.531 ± 0.002 Å
• α: 90°
• β: 100.77 ± 0.02°
• γ: 90°
• Cell volume: 1262.7 ± 0.5 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No