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Information card for entry 2236556
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Coordinates | 2236556.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | tianeptine hydrochloride |
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Chemical name | 7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin- 11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride |
Formula | C21 H26 Cl2 N2 O4 S |
Calculated formula | C21 H26 Cl2 N2 O4 S |
SMILES | Clc1ccc2C([NH2+]CCCCCCC(=O)O)c3c(N(S(=O)(=O)c2c1)C)cccc3.[Cl-] |
Title of publication | 7-[(3-Chloro-6-methyl-6,11-dihydrodibenzo[<i>c</i>,<i>f</i>][1,2]thiazepin-11-yl)amino]heptanoic acid <i>S</i>,<i>S</i>-dioxide hydrochloride |
Authors of publication | Mishnev, Anatoly; Zvirgzdins, Alvis; Actins, Andris; Delina, Mara |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 11 |
Pages of publication | o3136 |
a | 9.5439 ± 0.0002 Å |
b | 10.091 ± 0.0002 Å |
c | 13.1802 ± 0.0003 Å |
α | 104.4 ± 0.0012° |
β | 101.538 ± 0.001° |
γ | 105.018 ± 0.0011° |
Cell volume | 1139.04 ± 0.04 Å3 |
Cell temperature | 190 ± 2 K |
Ambient diffraction temperature | 190 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.1002 |
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 | No |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236556.cif |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236556.cif |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236556.cif |
70134 | 2012-12-21 | cif/ Adding structures of 2236556 via cif-deposit CGI script. |
2236556.cif |
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