Crystallography Open Database

Information card for entry 7227364

Preview

Coordinates	7227364.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethenzamide-35Dihydroxybenzoic acid
Formula	C16 H17 N O6
Calculated formula	C16 H17 N O6
SMILES	c1(c(cccc1)OCC)C(=O)N.c1(cc(cc(c1)O)O)C(=O)O
Title of publication	Crystal structure landscape of ethenzamide: a physicochemical property study
Authors of publication	Sarmah, Kashyap Kumar; Boro, Kaveri; Arhangelskis, Mihails; Thakuria, Ranjit
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	5
Pages of publication	826
a	14.9229 ± 0.0008 Å
b	18.9781 ± 0.0013 Å
c	21.8605 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6191.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
191570 (current)	2017-02-04	cif/ Updating files of 7227362, 7227363, 7227364, 7227365 Original log message: Adding full bibliography for 7227362--7227365.cif.	7227364.cif
189932	2017-01-06	cif/ Adding structures of 7227362, 7227363, 7227364, 7227365 via cif-deposit CGI script.	7227364.cif