Information card for entry 2021588

Structure parameters

• Common name: Ivabradine hydrochloride hemihydrate
• Chemical name: {[3,4-Dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}[3-(7,8-dimethoxy-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-3-yl)propyl]methylazanium hemihydrate
• Formula: C27 H38 Cl N2 O5.5
• Calculated formula: C27 H38 Cl N2 O5.5
• SMILES: [Cl-].O(c1cc2C[C@@H](c2cc1OC)C[NH+](C)CCCN1C(=O)Cc2cc(OC)c(OC)cc2CC1)C.O
• Title of publication: Crystal structures and properties of two hydrated conglomerate forms of the heart-rate-lowering agent ivabradine hydrochloride
• Authors of publication: Zhou, Xin-Bo; Zhu, Jian-Rong; Liu, Ji-Yong; Jin, Zhi-Ping; Tang, Fei-Yu; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 545 - 553
• a: 5.4874 ± 0.0001 Å
• b: 43.4767 ± 0.0007 Å
• c: 11.4892 ± 0.0002 Å
• α: 90°
• β: 98.144 ± 0.002°
• γ: 90°
• Cell volume: 2713.38 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0426
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes