Crystallography Open Database

Information card for entry 7230389

Preview

Coordinates	7230389.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Benzoxazole Derivatives
Chemical name	ethyl (E)-3-(2-(5-bromo-2-hydroxyphenyl)-5-methylbenzo[d]oxazol-3(2H)-yl)acrylate
Formula	C19 H18 Br N O4
Calculated formula	C19 H18 Br N O4
SMILES	O1c2c(cc(cc2)C)N(/C=C/C(=O)OCC)C1c1cc(ccc1O)Br
Title of publication	A distal vinyl shift (DVS) through quadruple domino reaction: synthesis of N-vinyl benzoheterocyclic scaffolds
Authors of publication	Bakthadoss, Manickam; Mushaf, Mohammad
Journal of publication	RSC Advances
Year of publication	2018
Journal volume	8
Journal issue	22
Pages of publication	12152
a	12.854 ± 0.0007 Å
b	9.8269 ± 0.0006 Å
c	14.2696 ± 0.0011 Å
α	90°
β	94.215 ± 0.005°
γ	90°
Cell volume	1797.6 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1008
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1371
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7230389.cif
207174	2018-03-29	cif/ Adding structures of 7230389, 7230390 via cif-deposit CGI script.	7230389.cif