Crystallography Open Database

Information card for entry 1502904

Preview

Structure parameters

Formula	C12 H12 Br N O2
Calculated formula	C12 H12 Br N O2
SMILES	Brc1ccc(C(=O)N2CC3(OCC3)C2)cc1
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	8.0257 ± 0.0001 Å
b	11.3647 ± 0.0002 Å
c	12.6017 ± 0.0002 Å
α	90.2638 ± 0.0006°
β	91.1398 ± 0.0007°
γ	106.705 ± 0.0007°
Cell volume	1100.61 ± 0.03 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	0.873
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502904.cif
176435	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.	1502904.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502904.cif
36856	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502904 via cif-deposit CGI script.	1502904.cif