Information card for entry 7224392

Structure parameters

• Common name: etoricoxib-caprolactam dihydrate
• Chemical name: 5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-Azepan-2-one dihydrate
• Formula: C42 H45 Cl2 N5 O7 S2
• Calculated formula: C42 H45 Cl2 N5 O7 S2
• SMILES: S(=O)(=O)(c1ccc(c2cc(Cl)cnc2c2cnc(cc2)C)cc1)C.S(=O)(=O)(c1ccc(c2c(ncc(Cl)c2)c2ccc(nc2)C)cc1)C.N1C(=O)CCCCC1.O.O
• Title of publication: Can we exchange water in a hydrate structure: a case study of etoricoxib
• Authors of publication: Mittapalli, Sudhir; Bolla, Geetha; Perumalla, Sravankumar; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 2825
• a: 12.552 ± 0.003 Å
• b: 12.574 ± 0.003 Å
• c: 14.989 ± 0.003 Å
• α: 96.69 ± 0.003°
• β: 114.553 ± 0.002°
• γ: 90.099 ± 0.003°
• Cell volume: 2133.8 ± 0.8 ų
• Cell temperature: 278 ± 2 K
• Ambient diffraction temperature: 278 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No