Crystallography Open Database

Information card for entry 4109193

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Structure parameters

Formula	C14 H20 N2 O2
Calculated formula	C14 H20 N2 O2
SMILES	[C@]12([C@@H]3C(=CN2CCC[C@H]1C3)C(=O)C)C(=O)NCC.[C@@]12([C@H]3C(=CN2CCC[C@@H]1C3)C(=O)C)C(=O)NCC
Title of publication	The Intramolecular Photometathesis of Pyrroles
Authors of publication	Luke D. Elliott; Malcolm Berry; Andrew J. Orr-Ewing; Kevin I. Booker-Milburn
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3078 - 3079
a	9.439 ± 0.0019 Å
b	14.839 ± 0.003 Å
c	18.608 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2606.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0868
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109193.cif
178837	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109193.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109193.cif
57948	2012-05-23	cif/ Adding structures of 4109193 via cif-deposit CGI script.	4109193.cif