Crystallography Open Database

Information card for entry 4027431

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Structure parameters

Formula	C16 H23 N O3
Calculated formula	C16 H23 N O3
SMILES	O(C(=O)C)[C@@H]1[C@@H](O)[C@@H](N(Cc2ccccc2)C)CCC1.O(C(=O)C)[C@H]1[C@H](O)[C@H](N(Cc2ccccc2)C)CCC1
Title of publication	Ammonium-Directed Olefinic Epoxidation: Kinetic and Mechanistic Insights
Authors of publication	Méabh B. Brennan; Timothy D. W. Claridge; Richard G. Compton; Stephen G. Davies; Ai M. Fletcher; Martin C. Henstridge; David S. Hewings; Wataru Kurosawa; James A. Lee; Paul M. Roberts; Anne K. Schoonen; James E. Thomson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7241 - 7261
a	14.8991 ± 0.0004 Å
b	5.5973 ± 0.0002 Å
c	18.9178 ± 0.0006 Å
α	90°
β	108.126 ± 0.0016°
γ	90°
Cell volume	1499.35 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections	0.0858
Weighted residual factors for significantly intense reflections	0.0465
Weighted residual factors for all reflections included in the refinement	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.1383
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027431.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027431.cif
81513	2013-04-15	cif/ Adding structures of 4027431 via cif-deposit CGI script.	4027431.cif