Crystallography Open Database

Information card for entry 4029314

Preview

Coordinates	4029314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O7
Calculated formula	C12 H14 N2 O7
SMILES	[NH2+]1[C@@H](C[C@@H](OC(=O)c2ccc(N(=O)=O)cc2)C1)C(=O)[O-].O
Title of publication	(2S,4R)-4-Hydroxyproline(4-nitrobenzoate): Strong Induction of Stereoelectronic Effects via a Readily Synthesized Proline Derivative. Crystallographic Observation of a Correlation between Torsion Angle and Bond Length in a Hyperconjugative Interaction.
Authors of publication	Pandey, Anil K.; Yap, Glenn P. A.; Zondlo, Neal J.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4174 - 4179
a	12.8822 ± 0.0017 Å
b	9.5928 ± 0.0013 Å
c	22.444 ± 0.003 Å
α	90°
β	103.587 ± 0.002°
γ	90°
Cell volume	2695.9 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0712
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
178472 (current)	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 4/02/93.	4029314.cif
112776	2014-05-04	cif/ Updating files of 4029314 Original log message: Adding full bibliography for 4029314.cif.	4029314.cif
110413	2014-04-19	cif/ Adding structures of 4029314 via cif-deposit CGI script.	4029314.cif