Crystallography Open Database

Information card for entry 4102233

Preview

Coordinates	4102233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N2 O5
Calculated formula	C28 H32 N2 O5
SMILES	c1cc(c2c(ccc(c2)OC)n1)[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)O.C(=O)(c1ccc(cc1)O)OC
Title of publication	Crystal Engineering of Pharmaceutical Co-crystals: Application of Methyl Paraben as Molecular Hook
Authors of publication	Mujeeb Khan; Volker Enkelmann; Gunther Brunklaus
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5254 - 5263
a	9.9621 ± 0.0002 Å
b	11.4794 ± 0.0003 Å
c	21.7107 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2482.81 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0677
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for all reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0416
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178768 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/22.	4102233.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102233.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102233.cif
25091	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102233 via cif-deposit CGI script.	4102233.cif