Crystallography Open Database

Information card for entry 4027843

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Structure parameters

Formula	C16 H18 N2 O6
Calculated formula	C16 H18 N2 O6
SMILES	[C@@H]1([C@@H]2C[C@H](CC1)C2(C)C)OC(=O)c1cc(c(cc1)N(=O)=O)N(=O)=O
Title of publication	Hyperconjugation Involving Strained Carbon-Carbon Bonds. Structural Analysis of Ester and Ether Derivatives and One-Bond 13C-13C Coupling Constants of α- and β-Nopinol
Authors of publication	Shinn Dee Yeoh; Colin E. Skene; Jonathan M. White
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	311 - 319
a	7.0798 ± 0.0002 Å
b	32.916 ± 0.0006 Å
c	7.4809 ± 0.0002 Å
α	90°
β	113.621 ± 0.003°
γ	90°
Cell volume	1597.28 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4027843.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027843.cif
93884	2014-01-20	cif/ Adding structures of 4027843 via cif-deposit CGI script.	4027843.cif