Crystallography Open Database

Information card for entry 4511600

Preview

Coordinates	4511600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H40 N2 O5
Calculated formula	C26 H40 N2 O5
SMILES	c1c2C[C@@]3([C@H]4CC[C@@]5([C@@](CC[C@H]5[C@@H]4CC[C@H]3Cc2n[nH]1)(C)O)C)C.C(=O)(C[C@@H](C(=O)O)C)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	6.8807 ± 0.0001 Å
b	11.0656 ± 0.0002 Å
c	16.4085 ± 0.0003 Å
α	90°
β	96.713 ± 0.002°
γ	90°
Cell volume	1240.76 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0312
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
179663 (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 4/51/16.	4511600.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.	4511600.cif
119909	2014-07-10	cif/ Adding structures of 4511600 via cif-deposit CGI script.	4511600.cif