Crystallography Open Database

Information card for entry 1542785

Preview

Coordinates	1542785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H34 N4 O7
Calculated formula	C31 H34 N4 O7
SMILES	O1C(c2ccc(O)c(O)c2)=C(O)C(=O)c2c(O)cc(O)cc12.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C
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	15.831 ± 0.002 Å
b	9.3122 ± 0.0013 Å
c	20.211 ± 0.003 Å
α	90°
β	104.415 ± 0.007°
γ	90°
Cell volume	2885.7 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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.	1542785.cif