Crystallography Open Database

Information card for entry 4511597

Preview

Coordinates	4511597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H22 N2 O6
Calculated formula	C13 H22 N2 O6
SMILES	O=C1CCCN1[C@H](C(=O)N)CC.C(=O)(O)C[C@H](C)C(=O)O
Title of publication	Cocrystal Formation between Chiral Compounds: How Cocrystals Differ from Salts
Authors of publication	Springuel, Géraldine; Robeyns, Koen; Norberg, Bernadette; Wouters, Johan; Leyssens, Tom
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	3996
a	12.0408 ± 0.0008 Å
b	5.9067 ± 0.0003 Å
c	12.1169 ± 0.0008 Å
α	90°
β	113.961 ± 0.008°
γ	90°
Cell volume	787.51 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0584
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511597.cif
122816	2014-09-06	cif/ Updating files of 4511595, 4511596, 4511597, 4511598, 4511599, 4511600 Original log message: Adding full bibliography for 4511595--4511600.cif.	4511597.cif
119905	2014-07-10	cif/ Adding structures of 4511597 via cif-deposit CGI script.	4511597.cif