Crystallography Open Database

Information card for entry 1504952

Preview

Coordinates	1504952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BMC-M-63-2
Chemical name	BMC-M-63-2
Formula	C15 H20 N2 O3 S
Calculated formula	C15 H20 N2 O3 S
SMILES	S(=O)(=O)(/N=C1\OCC2N1CC(C2)(C)C)c1ccc(cc1)C
Title of publication	Metal-free oxidative cyclization of urea-tethered alkenes with hypervalent iodine.
Authors of publication	Cochran, Brian M.; Michael, Forrest E.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	5039 - 5042
a	11.0729 ± 0.0006 Å
b	11.8754 ± 0.0007 Å
c	12.207 ± 0.0008 Å
α	90°
β	111.272 ± 0.003°
γ	90°
Cell volume	1495.8 ± 0.16 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0866
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504952.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504952.cif
42494	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504952 via cif-deposit CGI script.	1504952.cif