Information card for entry 2237882
Common name |
Rupatidine |
Chemical name |
8-Chloro-11-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridine |
Formula |
C26 H26 Cl N3 |
Calculated formula |
C26 H26 Cl N3 |
SMILES |
Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1 |
Title of publication |
Rupatadine |
Authors of publication |
Kaur, Manpreet; Jasinski, Jerry P.; Luopa, Zane A.; Kumar, Neeraj; Patel, Nilesh G.; Gudaparthi, Omprakash; Yathirajan, H. S. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2013 |
Journal volume |
69 |
Journal issue |
6 |
Pages of publication |
o980 |
a |
10.2655 ± 0.0003 Å |
b |
11.3341 ± 0.0004 Å |
c |
18.8111 ± 0.0006 Å |
α |
90° |
β |
90.874 ± 0.003° |
γ |
90° |
Cell volume |
2188.42 ± 0.12 Å3 |
Cell temperature |
173 ± 2 K |
Ambient diffraction temperature |
173 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.0498 |
Residual factor for significantly intense reflections |
0.0412 |
Weighted residual factors for significantly intense reflections |
0.114 |
Weighted residual factors for all reflections included in the refinement |
0.1218 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.054 |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2237882.html