Information card for entry 7200840

Structure parameters

• Common name: (1-(((R)-m-(E)-2-(7-chloroquinol-2-yl)vinyl))-a-(2-(1-hydroxy- 1-methylethyl)\ phenylethyl)-benzylthio)methyl)cyclopropane acetic acid
• Chemical name: (1-{[(R)-m-(E)-2-(7-chloroquinol-2-yl)vinyl)]-a-[2-(1-hydroxy-1-methylethyl)\ phenylethyl]-benzylthio}methyl)cyclopropane acetic acid
• Formula: C35 H36 Cl N O3 S
• Calculated formula: C35 H36 Cl N O3 S
• SMILES: Clc1ccc2ccc(nc2c1)/C=C/c1cc([C@H](SCC2(CC(=O)O)CC2)CCc2c(C(O)(C)C)cccc2)ccc1
• Title of publication: The crystal structure of the API Montelukast
• Authors of publication: Thun, Juergen; Milius, Wolfgang; Wedel, Bastian; Ridder, Andre; Moersdorf, Peter; Breu, Josef
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1306
• a: 7.8746 ± 0.0016 Å
• b: 21.825 ± 0.004 Å
• c: 17.83 ± 0.004 Å
• α: 90°
• β: 99.62 ± 0.03°
• γ: 90°
• Cell volume: 3021.2 ± 1.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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 all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No