Crystallography Open Database

Information card for entry 4108351

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Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	c1ccccc1N([C@@]1([C@@H]2C[C@@H](C=C2)C1)C(=O)OCC)O.c1ccccc1N([C@]1([C@H]2C[C@H](C=C2)C1)C(=O)OCC)O
Title of publication	Nitrosobenzene-Mediated C-C Bond Cleavage Reactions and Spectral Observation of an Oxazetidin-4-one Ring System
Authors of publication	Joshua N. Payette; Hisashi Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12276 - 12278
a	9.2966 ± 0.0018 Å
b	9.4895 ± 0.0018 Å
c	9.5352 ± 0.0018 Å
α	104.005 ± 0.003°
β	116.032 ± 0.003°
γ	99.246 ± 0.003°
Cell volume	698.2 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0474
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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.	4108351.cif
178829	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 4/10/83.	4108351.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108351.cif
56704	2012-05-14	cif/ Adding structures of 4108351 via cif-deposit CGI script.	4108351.cif