Crystallography Open Database

Information card for entry 1506967

Preview

Coordinates	1506967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N O3 S
Calculated formula	C17 H19 N O3 S
SMILES	O(C(C(=O)NC(C)(C)C)c1sccc1)C(=O)c1ccccc1
Title of publication	Stereochemical control of the Passerini reaction.
Authors of publication	Andreana, Peter R.; Liu, Chang C.; Schreiber, Stuart L.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4231 - 4233
a	15.306 ± 0.003 Å
b	11.1614 ± 0.0018 Å
c	9.8395 ± 0.0016 Å
α	90°
β	94.631 ± 0.003°
γ	90°
Cell volume	1675.5 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2173
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1506967.cif
132626	2015-03-03	cif/1/50/ (antanas@koala.ibt.lt) Removing unrecognised tags from CIFs 1505216, 1506967.	1506967.cif
120442	2014-07-15	cif/ Updating files of 1506967, 1506968 Original log message: Adding full bibliography for 1506967--1506968.cif.	1506967.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506967.cif
51579	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506967, 1506968 via cif-deposit CGI script.	1506967.cif