Crystallography Open Database

Information card for entry 1542786

Preview

Coordinates	1542786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 N2 O9
Calculated formula	C27 H30 N2 O9
SMILES	O1C(=C(O)C(=O)c2c1cc(O)cc2O)c1cc(O)c(O)cc1.n1c(c(nc(c1C)C)C)C.C1OCCOC1
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	9.3506 ± 0.0007 Å
b	10.912 ± 0.0008 Å
c	13.002 ± 0.001 Å
α	76.798 ± 0.005°
β	84.048 ± 0.006°
γ	81.58 ± 0.006°
Cell volume	1274.26 ± 0.17 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	0.0684
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	1542786.cif