Crystallography Open Database

Information card for entry 4027844

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Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	O(C(=O)c1ccccc1N(=O)=O)[C@H]1[C@H]2C([C@H](C2)CC1)(C)C
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	7.7048 ± 0.0007 Å
b	9.761 ± 0.0009 Å
c	9.6507 ± 0.0009 Å
α	90°
β	98.352 ± 0.002°
γ	90°
Cell volume	718.1 ± 0.11 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	0.0347
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4027844.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.	4027844.cif
93885	2014-01-20	cif/ Adding structures of 4027844 via cif-deposit CGI script.	4027844.cif