Crystallography Open Database

Information card for entry 1502972

Preview

Coordinates	1502972.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-thiazolyl MIDA boronate
Formula	C8 H9 B N2 O4 S
Calculated formula	C8 H9 B N2 O4 S
SMILES	[B]12([N](CC(=O)O1)(CC(=O)O2)C)c1scnc1
Title of publication	General method for synthesis of 2-heterocyclic N-methyliminodiacetic acid boronates.
Authors of publication	Dick, Graham R.; Knapp, David M.; Gillis, Eric P.; Burke, Martin D.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	2314 - 2317
a	6.67 ± 0.003 Å
b	7.257 ± 0.003 Å
c	20.878 ± 0.009 Å
α	90°
β	94.83 ± 0.008°
γ	90°
Cell volume	1007 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
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	0.05
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1502972.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502972.cif
36913	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502972 via cif-deposit CGI script.	1502972.cif