Information card for entry 2224253

Structure parameters

• Common name: benzydaminium cephazolinate
• Chemical name: 3-[(1-Benzyl-1<i>H</i>-indazol-3-yl)oxy]-<i>N</i>,<i>N</i>-\ dimethylpropan-1-aminium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-\ [(1<i>H</i>-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]octane-2-\ carboxylate
• Formula: C33 H37 N11 O5 S3
• Calculated formula: C33 H37 N11 O5 S3
• SMILES: O(c1nn(c2c1cccc2)Cc1ccccc1)CCC[NH+](C)C.S1CC(=C(N2[C@H]1[C@H](NC(=O)Cn1nnnc1)C2=O)C(=O)[O-])CSc1sc(nn1)C
• Title of publication: Mutual prodrug of cephazolin and benzydamin: 3-[(1-benzyl-1<i>H</i>-indazol-3-yl)oxy]-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-7-[(1<i>H</i>-tetrazol-1-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (benzydaminium cephazolinate)
• Authors of publication: Asghar, Amina; Iqbal, Mohammad S.; Tahir, M. Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3132 - o3133
• a: 44.409 ± 0.003 Å
• b: 7.1777 ± 0.0005 Å
• c: 11.2683 ± 0.0008 Å
• α: 90°
• β: 90.587 ± 0.008°
• γ: 90°
• Cell volume: 3591.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes