Information card for entry 1504343

Structure parameters

• Formula: C20 H14 Cl F N2 O5
• Calculated formula: C20 H14 Cl F N2 O5
• SMILES: Clc1ccc2N(CC(=O)O)C(=O)[C@@]3(c2c1)C(=O)N(C(=O)C3)Cc1ccccc1F
• Title of publication: Discovery of a new class of potent, selective, and orally bioavailable CRTH2 (DP2) receptor antagonists for the treatment of allergic inflammatory diseases.
• Authors of publication: Crosignani, Stefano; Page, Patrick; Missotten, Marc; Colovray, Véronique; Cleva, Christophe; Arrighi, Jean-François; Atherall, John; Macritchie, Jackie; Martin, Thierry; Humbert, Yves; Gaudet, Marilène; Pupowicz, Doris; Maio, Maurizio; Pittet, Pierre-André; Golzio, Lucia; Giachetti, Claudio; Rocha, Cynthia; Bernardinelli, Gérald; Filinchuk, Yaroslav; Scheer, Alexander; Schwarz, Matthias K.; Chollet, André
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2008
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 2227 - 2243
• a: 5.32926 ± 0.00007 Å
• b: 10.77905 ± 0.00018 Å
• c: 31.3253 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1799.46 ± 0.05 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No