Crystallography Open Database

Information card for entry 1502204

Preview

Coordinates	1502204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N O4 S
Calculated formula	C15 H21 N O4 S
SMILES	C(=O)([C@H](/C=C/c1ccc(cc1)OC)NS(C(C)(C)C)=O)O
Title of publication	Synthesis of β,γ-dihydroxyhomotyrosines by a tandem Petasis-asymmetric dihydroxylation approach.
Authors of publication	Churches, Quentin I.; White, Jonathan M.; Hutton, Craig A.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	2900 - 2903
a	5.8864 ± 0.0002 Å
b	13.4539 ± 0.0004 Å
c	20.4973 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1623.28 ± 0.09 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0356
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1502204.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502204.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502204.cif
35513	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502204 via cif-deposit CGI script.	1502204.cif