Crystallography Open Database

Information card for entry 4101842

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Structure parameters

Formula	C13 H16 O4 S
Calculated formula	C13 H16 O4 S
SMILES	S1(=O)(=O)[C@H]([C@H](c2ccccc2)CC1)C(=O)OCC
Title of publication	Highly Enantioselective Intramolecular Copper Catalyzed C-H Insertion Reactions of α-Diazosulfones
Authors of publication	Christopher J. Flynn; Curtis J. Elcoate; Simon E. Lawrence; Anita R. Maguire
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1184 - 1185
a	10.0926 ± 0.0011 Å
b	7.019 ± 0.0008 Å
c	10.2938 ± 0.0011 Å
α	90°
β	108.555 ± 0.003°
γ	90°
Cell volume	691.31 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4101842.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4101842.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101842.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101842.cif
24661	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101842 via cif-deposit CGI script.	4101842.cif