Information card for entry 2108499

Structure parameters

• Common name: Bendamustine Hydrochloride
• Chemical name: y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride
• Formula: C16 H22 Cl3 N3 O2
• Calculated formula: C16 H22 Cl3 N3 O2
• SMILES: [Cl-].ClCCN(c1ccc2n(c([nH+]c2c1)CCCC(=O)O)C)CCCl
• Title of publication: Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions
• Authors of publication: Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 23.0502 ± 0.0006 Å
• b: 6.7836 ± 0.0002 Å
• c: 25.4596 ± 0.0007 Å
• α: 90°
• β: 114.262 ± 0.001°
• γ: 90°
• Cell volume: 3629.33 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes