Crystallography Open Database

Information card for entry 1542800

Preview

Coordinates	1542800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N4 O8
Calculated formula	C29 H26 N4 O8
SMILES	Oc1cc2OC(c3ccc(O)c(O)c3)=C(O)C(=O)c2c(O)c1.n1ccc(/N=N/c2ccncc2)cc1.O1CCCC1
Title of publication	Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids
Authors of publication	Dubey, Ritesh; Desiraju, Gautam R.
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	4
Pages of publication	402 - 408
a	10.0918 ± 0.0017 Å
b	11.4244 ± 0.0019 Å
c	13.052 ± 0.002 Å
α	98.573 ± 0.007°
β	95.19 ± 0.007°
γ	115.078 ± 0.008°
Cell volume	1327.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1232
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.2511
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
178180 (current)	2016-03-13	cif/ Adding structures of 1542784, 1542785, 1542786, 1542787, 1542788, 1542789, 1542790, 1542791, 1542792, 1542793, 1542794, 1542795, 1542796, 1542797, 1542798, 1542799, 1542800, 1542801, 1542802, 1542803, 1542804, 1542805, 1542806, 1542807, 1542808, 1542809, 1542810, 1542811 via cif-deposit CGI script.	1542800.cif