Crystallography Open Database

Information card for entry 2238844

Preview

Coordinates	2238844.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-[(Quinolin-8-yloxy)methyl]-1<i>H</i>-benzimidazole monohydrate
Formula	C17 H15 N3 O2
Calculated formula	C17 H15 N3 O2
SMILES	O(c1cccc2cccnc12)Cc1[nH]c2ccccc2n1.O
Title of publication	2-[(Quinolin-8-yloxy)methyl]-1<i>H</i>-benzimidazole monohydrate
Authors of publication	Tang, Lin; Zhang, Yue; Wen, Yonghong
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1838
a	6.1679 ± 0.0012 Å
b	11.094 ± 0.002 Å
c	20.502 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1402.9 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.043
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238844.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.	2238844.cif
92062	2014-01-12	cif/ Adding structures of 2238844 via cif-deposit CGI script.	2238844.cif