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Information card for entry 2021589
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| Coordinates | 2021589.cif |
|---|---|
| Structure factors | 2021589.hkl |
| Original IUCr paper | HTML |
| Common name | Ivabradine hydrochloride tetrahydrate |
|---|---|
| Chemical name | [3-(7,8-Dimethoxy-2-oxo-2,3,4,5-tetrahydro-1<i>H</i>-3-benzazepin-3-yl)propyl]{[3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]methyl}methylazanium tetrahydrate |
| Formula | C27 H45 Cl N2 O9 |
| Calculated formula | C27 H45 Cl N2 O9 |
| SMILES | [Cl-].O(c1cc2C[C@@H](c2cc1OC)C[NH+](C)CCCN1C(=O)Cc2cc(OC)c(OC)cc2CC1)C.O.O.O.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 | 8.6747 ± 0.0002 Å |
| b | 18.2437 ± 0.0005 Å |
| c | 38.6507 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6116.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1133 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215659 (current) | 2019-06-03 | cif/ Updating files of 2021588, 2021589 Original log message: Adding full bibliography for 2021588--2021589.cif. |
2021589.cif 2021589.hkl |
| 214609 | 2019-04-12 | cif/ hkl/ Adding structures of 2021588, 2021589 via cif-deposit CGI script. |
2021589.cif 2021589.hkl |
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