Crystallography Open Database

Information card for entry 1518305

Preview

Coordinates	1518305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O2 S
Calculated formula	C12 H14 N2 O2 S
SMILES	S=C1N[C@H]2OC[C@H](O)[C@H]2N1Cc1ccccc1
Title of publication	Sustainable Synthesis of Thioimidazoles via Carbohydrate-Based Multicomponent Reactions.
Authors of publication	Baumann, Marcus; Baxendale, Ian R.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6076
a	6.6247 ± 0.0004 Å
b	4.8406 ± 0.0003 Å
c	17.9155 ± 0.001 Å
α	90°
β	90.42 ± 0.002°
γ	90°
Cell volume	574.49 ± 0.06 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
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.	1518305.cif
131539	2015-02-08	cif/ Updating files of 1518305, 1518306 Original log message: Adding full bibliography for 1518305--1518306.cif.	1518305.cif
127854	2014-11-22	cif/ Adding structures of 1518305 via cif-deposit CGI script.	1518305.cif