Crystallography Open Database

Information card for entry 1502906

Preview

Coordinates	1502906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br N O2
Calculated formula	C12 H12 Br N O2
SMILES	Brc1ccc(cc1)C(=O)N1CCC21COC2
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	9.9717 ± 0.0003 Å
b	8.8126 ± 0.0003 Å
c	25.5594 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2246.07 ± 0.14 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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.	1502906.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502906.cif
36858	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502906 via cif-deposit CGI script.	1502906.cif