Information card for entry 1556731

Structure parameters

• Formula: C21 H28 N2 O2 S
• Calculated formula: C21 H28 N2 O2 S
• SMILES: S=C(N)N.O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
• Title of publication: Crystal engineering of exemestane to obtain a co-crystal with enhanced urease inhibition activity
• Authors of publication: Fatima, Syeda Saima; Kumar, Rajesh; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: IUCrJ
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 105 - 112
• a: 10.3797 ± 0.0014 Å
• b: 8.3706 ± 0.0011 Å
• c: 10.7275 ± 0.0014 Å
• α: 90°
• β: 105.568 ± 0.003°
• γ: 90°
• Cell volume: 897.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No