Crystallography Open Database

Information card for entry 7218172

Preview

Coordinates	7218172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 O5
Calculated formula	C7 H10 O5
SMILES	O1C[C@@H](O)[C@H]2OC[C@@H]([C@@H]12)C(=O)O
Title of publication	Isohexide hydroxy esters: synthesis and application of a new class of biobased AB-type building blocks
Authors of publication	Thiyagarajan, Shanmugam; Wu, Jing; Knoop, Rutger J.; Haveren, Jacco van; Lutz, Martin; ES, Daan van
Journal of publication	RSC Adv.
Year of publication	2014
a	5.0392 ± 0.0002 Å
b	5.4022 ± 0.0002 Å
c	7.5864 ± 0.0003 Å
α	99.295 ± 0.003°
β	102.547 ± 0.002°
γ	102.956 ± 0.003°
Cell volume	191.601 ± 0.014 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.0646
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180512 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218172.cif
124048	2014-09-20	cif/ Adding structures of 7218172 via cif-deposit CGI script.	7218172.cif