Crystallography Open Database

Information card for entry 4038954

Preview

Coordinates	4038954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O8 S
Calculated formula	C16 H18 O8 S
Title of publication	Methyl (Z)-3-Bromo-3-(4-methylbenzenesulfonyl)prop-2-enoate: Synthesis and Reactions with Dimethyl Malonate and Methyl Acetoacetate
Authors of publication	Vasin, V.A.; Bolusheva, I.Yu.; Razin, V.V.; Kapkaeva, S.R.; Petrov, P.S.; Somov, N.V.
Journal of publication	Russian Journal of Organic Chemistry
Year of publication	2016
Journal volume	52
Journal issue	3
Pages of publication	299 - 306
a	8.596 ± 0.0004 Å
b	8.8154 ± 0.0004 Å
c	13.5747 ± 0.0006 Å
α	103.273 ± 0.004°
β	98.2 ± 0.004°
γ	114.451 ± 0.005°
Cell volume	877.98 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0606
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
269566 (current)	2021-10-05	cif/ Adding structures of 4038954 via cif-deposit CGI script.	4038954.cif