Crystallography Open Database

Information card for entry 4514168

Preview

Coordinates	4514168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 O4
Calculated formula	C7 H10 O4
SMILES	O=C1O[C@@H]2[C@H](O1)CCC[C@H]2O.O=C1O[C@H]2[C@@H](O1)CCC[C@@H]2O
Title of publication	Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates
Authors of publication	Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W.
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	8
Pages of publication	5478
a	8.3814 ± 0.0004 Å
b	7.0296 ± 0.0003 Å
c	12.3499 ± 0.0005 Å
α	90°
β	96.2862 ± 0.0012°
γ	90°
Cell volume	723.26 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
200648 (current)	2017-09-12	cif/ Updating files of 4514166, 4514167, 4514168 Original log message: Adding full bibliography for 4514166--4514168.cif.	4514168.cif
198898	2017-07-22	cif/ Adding structures of 4514168 via cif-deposit CGI script.	4514168.cif