Crystallography Open Database

Information card for entry 7227363

Preview

Coordinates	7227363.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethenzamide-35Dihydroxybenzoicacid dihydrate
Formula	C30 H33 N O16
Calculated formula	C30 H31 N O16
SMILES	c1(c(cccc1)OCC)C(=O)N.c1(cc(cc(c1)O)O)C(=O)O.c1(cc(cc(c1)O)O)C(=O)O.c1(cc(cc(c1)O)O)C(=O)O.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	11.1756 ± 0.0012 Å
b	11.7633 ± 0.0014 Å
c	12.2009 ± 0.0014 Å
α	95.319 ± 0.008°
β	102.434 ± 0.007°
γ	100.852 ± 0.007°
Cell volume	1523.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1767
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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.	7227363.cif
189932	2017-01-06	cif/ Adding structures of 7227362, 7227363, 7227364, 7227365 via cif-deposit CGI script.	7227363.cif