Information card for entry 2243460

Structure parameters

• Chemical name: 1-Methyl-4-(2-methyl-10<i>H</i>-benzo[<i>b</i>]thieno[2,3-<i>e</i>][1,4]diazepin-4-yl)piperazin-1-ium 2,5-dihydroxybenzoate propan-2-ol monosolvate
• Formula: C27 H34 N4 O5 S
• Calculated formula: C27 H34 N4 O5 S
• SMILES: Cc1cc2c(Nc3ccccc3N=C2N2CC[NH+](CC2)C)s1.C(=O)(c1cc(ccc1O)O)[O-].CC(C)O
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10<i>H</i>-benzo[<i>b</i>]thieno[2,3-<i>e</i>][1,4]diazepin-4-yl)piperazin-1-ium 2,5-dihydroxybenzoate propan-2-ol monosolvate
• Authors of publication: Natchimuthu, V.; Sharmila, N.; Ravi, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1168 - 1172
• a: 8.4867 ± 0.0006 Å
• b: 29.764 ± 0.002 Å
• c: 10.6334 ± 0.0008 Å
• α: 90°
• β: 94.381 ± 0.001°
• γ: 90°
• Cell volume: 2678.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.313
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes