Crystallography Open Database

Information card for entry 1503835

Preview

Coordinates	1503835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H45 Cl3 I2 N2 O2
Calculated formula	C37 H45 Cl3 I2 N2 O2
Title of publication	Unusual mechanistic course of some NHC-mediated transesterifications.
Authors of publication	Pignataro, Luca; Papalia, Teresa; Slawin, Alexandra M. Z.; Goldup, Stephen M.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	7
Pages of publication	1643 - 1646
a	19.8903 ± 0.0008 Å
b	16.9211 ± 0.0007 Å
c	25.5102 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8585.9 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.309
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.	1503835.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503835.cif
39124	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503835 via cif-deposit CGI script.	1503835.cif