Crystallography Open Database

Information card for entry 4511595

Preview

Coordinates	4511595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H48 N2 O9
Calculated formula	C31 H48 N2 O9
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.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	7.2659 ± 0.0001 Å
b	10.3858 ± 0.0003 Å
c	42.1865 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3183.49 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0845
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
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.	4511595.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.	4511595.cif
119903	2014-07-10	cif/ Adding structures of 4511595 via cif-deposit CGI script.	4511595.cif