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Information card for entry 2021588
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| Coordinates | 2021588.cif |
|---|---|
| Structure factors | 2021588.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218075 (current) | 2019-09-07 | cif/2: Fixing some Z values and formulae |
2021588.cif 2021588.hkl |
| 215659 | 2019-06-03 | cif/ Updating files of 2021588, 2021589 Original log message: Adding full bibliography for 2021588--2021589.cif. |
2021588.cif 2021588.hkl |
| 214609 | 2019-04-12 | cif/ hkl/ Adding structures of 2021588, 2021589 via cif-deposit CGI script. |
2021588.cif 2021588.hkl |
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