Information card for entry 7240995

Structure parameters

• Formula: C34 H34 Cl N5 O9 S
• Calculated formula: C34 H34 Cl N5 O9 S
• SMILES: S(=O)(=O)(N)c1c(Cl)cc(NCc2occc2)c(c1)C(=O)[O-].O(c1c(OCCOC)cc2c(nc[nH+]c2c1)Nc1cc(ccc1)C#C)CCOC
• Title of publication: Drug-Drug Cocrystals of Anticancer Drugs Erlotinib-Furosemide and Gefitinib-Mefenamic acid for Alternative Multi-Drug Treatment
• Authors of publication: P. George, Christy; Thorat, Sridhar Hanamant; Shaligram, Parth S.; Suresha, P. R.; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 15.3649 ± 0.0005 Å
• b: 10.2088 ± 0.0004 Å
• c: 23.5463 ± 0.0008 Å
• α: 90°
• β: 106.752 ± 0.002°
• γ: 90°
• Cell volume: 3536.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No