Crystallography Open Database

Information card for entry 1505850

Preview

Coordinates	1505850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O4 S
Calculated formula	C10 H12 O4 S
SMILES	s1cccc1[C@](O)(CC(=O)C)C(=O)OC
Title of publication	Design of highly enantioselective organocatalysts based on molecular recognition.
Authors of publication	Tang, Zhuo; Cun, Lin-Feng; Cui, Xin; Mi, Ai-Qiao; Jiang, Yao-Zhong; Gong, Liu-Zhu
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	7
Pages of publication	1263 - 1266
a	7.553 ± 0.001 Å
b	10.746 ± 0.002 Å
c	13.435 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1090.4 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505850.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505850.cif
47789	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505850 via cif-deposit CGI script.	1505850.cif