Crystallography Open Database

Information card for entry 2242104

Preview

Coordinates	2242104.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-{[(4-Iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
Formula	C15 H16 N3 O3.5
Calculated formula	C15 H16 N3 O3.5
SMILES	O=C(NC[n+]1ccc(N)c(c1)C)c1ccccc1C(=O)[O-].O
Title of publication	The crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate
Authors of publication	Chidan Kumar, C. S.; Sim, Ai Jia; Ng, Weng Zhun; Chia, Tze Shyang; Loh, Wan-Sin; Kwong, Huey Chong; Quah, Ching Kheng; Naveen, S.; Lokanath, N. K.; Warad, Ismail
Journal of publication	Acta Crystallographica, Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	927 - 931
a	21.3157 ± 0.0018 Å
b	11.9883 ± 0.0008 Å
c	22.8642 ± 0.0015 Å
α	90°
β	103.729 ± 0.002°
γ	90°
Cell volume	5675.8 ± 0.7 Å³
Cell temperature	294 K
Ambient diffraction temperature	294 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
198755 (current)	2017-07-17	cif/ Adding structures of 2242104 via cif-deposit CGI script.	2242104.cif