Crystallography Open Database

Information card for entry 1502903

Preview

Coordinates	1502903.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4-bomophenyl)(1,1-dioxo-1-thia-6-azaspiro[3.3]heptan-6-yl)methanone
Formula	C12 H12 Br N O3 S
Calculated formula	C12 H12 Br N O3 S
SMILES	Brc1ccc(cc1)C(=O)N1CC2(S(=O)(=O)CC2)C1
Title of publication	Synthesis and structural analysis of a new class of azaspiro[3.3]heptanes as building blocks for medicinal chemistry.
Authors of publication	Burkhard, Johannes A.; Guérot, Carine; Knust, Henner; Rogers-Evans, Mark; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	1944 - 1947
a	20.724 ± 0.0008 Å
b	5.8436 ± 0.0002 Å
c	10.4288 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1262.96 ± 0.08 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502903.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502903.cif
36855	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502903 via cif-deposit CGI script.	1502903.cif