Crystallography Open Database

Information card for entry 4114591

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Structure parameters

Formula	C15 H18 N2 O2
Calculated formula	C15 H18 N2 O2
SMILES	O=C(N)C1([C@@H]2C=CC=C[C@H]1C=C2)C#N.O1CCCC1
Title of publication	Interplay of Orbital Symmetry and Nonstatistical Dynamics in the Thermal Rearrangements of Bicyclo[n.1.0]polyenes
Authors of publication	Mayra B. Reyes; Emil B. Lobkovsky; Barry K. Carpenter
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	641 - 651
a	6.3516 ± 0.0006 Å
b	10.3942 ± 0.001 Å
c	10.7314 ± 0.001 Å
α	94.207 ± 0.0017°
β	96.93 ± 0.0013°
γ	102.423 ± 0.0016°
Cell volume	683.23 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections	0.1449
Weighted residual factors for significantly intense reflections	0.1322
Goodness-of-fit parameter for all reflections	0.617
Goodness-of-fit parameter for all reflections included in the refinement	0.617
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114591.cif
178916	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114591.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114591.cif
67922	2012-10-09	cif/ Adding structures of 4114591 via cif-deposit CGI script.	4114591.cif