Crystallography Open Database

Information card for entry 1506972

Preview

Coordinates	1506972.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(R)-1-(p-bromophenyl)ethylammonium_(Sp)-O-ethyl phenylphosphonothioate
Formula	C16 H21 Br N O2 P S
Calculated formula	C16 H21 Br N O2 P S
SMILES	Brc1ccc(cc1)[C@H]([NH3+])C.S=[P@@]([O-])(OCC)c1ccccc1
Title of publication	A new hydrogen-bonding motif for chiral recognition in the diastereomeric salts of racemic 1-phenylethylamine derivatives with enantiopure O-ethyl phenylphosphonothioic acid.
Authors of publication	Kobayashi, Yuka; Morisawa, Fumi; Saigo, Kazuhiko
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4227 - 4230
a	13.8231 ± 0.0008 Å
b	13.8231 ± 0.0008 Å
c	39.921 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7628 ± 0.8 Å³
Cell temperature	123.1 K
Number of distinct elements	7
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.22
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506972.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1506972.cif
51581	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506970, 1506971, 1506972 via cif-deposit CGI script.	1506972.cif