Crystallography Open Database

Information card for entry 7218269

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Structure parameters

Formula	C21 H16 N2 O7
Calculated formula	C21 H16 N2 O7
SMILES	o1c(c(O)c(=O)c2ccc(O)cc12)c1cc(O)c(O)cc1.O=C(N)c1cnccc1
Title of publication	Improving solubility of fisetin by cocrystallization
Authors of publication	Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	46
Pages of publication	10592
a	8.204 ± 0.003 Å
b	12.534 ± 0.003 Å
c	18.02 ± 0.005 Å
α	90°
β	102.77 ± 0.03°
γ	90°
Cell volume	1807.1 ± 1 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1207
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218269.cif
180513	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 7/21/82.	7218269.cif
126337	2014-11-06	cif/ Updating files of 7218269, 7218270 Original log message: Adding full bibliography for 7218269--7218270.cif.	7218269.cif
124290	2014-09-27	cif/ Adding structures of 7218269, 7218270 via cif-deposit CGI script.	7218269.cif