Crystallography Open Database

Information card for entry 1504953

Preview

Coordinates	1504953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BMC-N-163
Chemical name	BMC-N-163
Formula	C15 H22 N2 O4 S
Calculated formula	C15 H22 N2 O4 S
SMILES	S(=O)(=O)(NC(=O)N1CC(CC1CO)(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	6.7394 ± 0.0004 Å
b	26.2661 ± 0.0014 Å
c	11.231 ± 0.0006 Å
α	90°
β	124.744 ± 0.002°
γ	90°
Cell volume	1633.62 ± 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	0.0997
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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.	1504953.cif
171452	2015-12-11	cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1.	1504953.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504953.cif
42495	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504953 via cif-deposit CGI script.	1504953.cif