Information card for entry 1504342

Structure parameters

• Formula: C20 H15 Cl N2 O5
• Calculated formula: C20 H15 Cl N2 O5
• SMILES: Clc1cc2[C@]3(CC(=O)N(C3=O)Cc3ccccc3)C(=O)N(c2cc1)CC(=O)O
• 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: 5.3438 ± 0.0003 Å
• b: 10.7546 ± 0.0006 Å
• c: 32.137 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1846.9 ± 0.2 ų
• Cell temperature: 200 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 significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No