Crystallography Open Database

Information card for entry 7247004

Preview

Coordinates	7247004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FLUCYTOSINE-GENTISATE form III
Chemical name	FLUCYTOSINE-GENTISATE form III
Formula	C11 H10 F N3 O5
Calculated formula	C11 H10 F N3 O5
SMILES	C1(=O)NC=C(C(N1)=[NH2+])F.C(=O)(c1c(ccc(c1)O)O)[O-]
Title of publication	Trimorphic forms of 5-fluorocytosine–gentisic acid with enhanced hydration stability
Authors of publication	Kanagavel, Manimurugan; Nechipadappu, Sunil Kumar
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	29
Pages of publication	4199 - 4212
a	10.3556 ± 0.0004 Å
b	8.6408 ± 0.0003 Å
c	14.1363 ± 0.0006 Å
α	90°
β	110.761 ± 0.002°
γ	90°
Cell volume	1182.79 ± 0.08 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
286081 (current)	2023-09-05	cif/ Updating files of 7247002, 7247003, 7247004 Original log message: Adding full bibliography for 7247002--7247004.cif.	7247004.cif
285126	2023-07-11	cif/ Adding structures of 7247002, 7247003, 7247004 via cif-deposit CGI script.	7247004.cif