Crystallography Open Database

Information card for entry 1513909

Preview

Coordinates	1513909.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	arai39
Formula	C15 H13 N O3 S
Calculated formula	C15 H13 N O3 S
SMILES	S1c2c(cccc2)[C@H]([C@H]([C@@H]1c1ccccc1)N(=O)=O)O
Title of publication	Diversity-Oriented Asymmetric Catalysis (DOAC): Stereochemically Divergent Synthesis of Thiochromanes Using an Imidazoline-Aminophenol-Nickel-Catalyzed Michael/Henry Reaction.
Authors of publication	Arai, Takayoshi; Yamamoto, Yushi
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1700 - 1703
a	10.0289 ± 0.0012 Å
b	11.1264 ± 0.0013 Å
c	24.23 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2703.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0532
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	1513909.cif
107873	2014-03-23	cif/ Adding structures of 1513909 via cif-deposit CGI script.	1513909.cif