Crystallography Open Database

Information card for entry 1502902

Preview

Coordinates	1502902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O2 S
Calculated formula	C12 H15 N O2 S
SMILES	S1(=O)(=O)CC2(N(CC2)Cc2ccccc2)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	11.3919 ± 0.0002 Å
b	28.3759 ± 0.0006 Å
c	18.3852 ± 0.0005 Å
α	90°
β	95.9248 ± 0.0014°
γ	90°
Cell volume	5911.4 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.1633
Residual factor for significantly intense reflections	0.0725
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1502902.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502902.cif
36854	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502902 via cif-deposit CGI script.	1502902.cif