Crystallography Open Database

Information card for entry 7216530

Preview

Coordinates	7216530.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 N2 O6
Calculated formula	C38 H36 N2 O6
SMILES	OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.OC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.n1ccc(cc1)c1ccncc1
Title of publication	Crystal engineering of homochiral molecular organization of naproxen in cocrystals and their thermal phase transformation studies
Authors of publication	Manoj, K.; Tamura, Rui; Takahashi, Hiroki; Tsue, Hirohito
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	26
Pages of publication	5811
a	15.206 ± 0.006 Å
b	5.766 ± 0.002 Å
c	19.37 ± 0.008 Å
α	90°
β	111.189 ± 0.005°
γ	90°
Cell volume	1583.5 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1402
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1353
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216530.cif
119403	2014-07-07	cif/ Updating files of 7216528, 7216529, 7216530, 7216531 Original log message: Adding full bibliography for 7216528--7216531.cif.	7216530.cif
116421	2014-06-11	cif/ Adding structures of 7216528, 7216529, 7216530, 7216531 via cif-deposit CGI script.	7216530.cif