Crystallography Open Database

Information card for entry 4109139

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Structure parameters

Formula	C9 H9 N O
Calculated formula	C9 H9 N O
SMILES	O/N=C1\CCc2ccccc12
Title of publication	Carbocyclization by Radical Closure onto O-Trityl Oximes: Dramatic Effect of Diphenyl Diselenide
Authors of publication	Derrick L. J. Clive; Mai P. Pham; Rajendra Subedi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	2713 - 2717
a	22.498 ± 0.002 Å
b	22.498 ± 0.002 Å
c	5.9121 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2992.5 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.096
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	4109139.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109139.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.	4109139.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109139.cif
57893	2012-05-23	cif/ Adding structures of 4109139 via cif-deposit CGI script.	4109139.cif