Crystallography Open Database

Information card for entry 1506786

Preview

Structure parameters

Formula	C13 H20 O2
Calculated formula	C13 H20 O2
SMILES	O1[C@@H]2CCC[C@H]3CC[C@@]2(C3=O)CC1(C)C
Title of publication	Synthesis of highly functionalized bicyclo[m.n.1]alkanones via a cationic reaction cascade.
Authors of publication	Lavigne, Roch M. A.; Riou, Maxime; Girardin, Mélina; Morency, Louis; Barriault, Louis
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	26
Pages of publication	5921 - 5923
a	9.757 ± 0.003 Å
b	10.425 ± 0.003 Å
c	11.465 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1166.2 ± 0.6 Å³
Cell temperature	207 ± 2 K
Ambient diffraction temperature	207 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506786.cif
201954	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.	1506786.cif
176729	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.	1506786.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506786.cif
50593	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506786 via cif-deposit CGI script.	1506786.cif