Crystallography Open Database

Information card for entry 2023515

2023514 << 2023515 >> 2023516

Preview

Coordinates	2023515.cif
Original IUCr paper	HTML

Structure parameters

Common name	5-Fluorocytosine–4-hydroxybenzaldehyde (1/1)
Chemical name	4-Amino-5-fluoro-1<i>H</i>-pyrimidin-2-one–4-hydroxybenzaldehyde (1/1)
Formula	C11 H10 F N3 O3
Calculated formula	C11 H10 F N3 O3
SMILES	Fc1c(nc(=O)[nH]c1)N.Oc1ccc(cc1)C=O
Title of publication	Crystal engineering of a 1:1 5-fluorocytosine–4-hydroxybenzaldehyde cocrystal: insights from X-ray crystallography and Hirshfeld analysis
Authors of publication	Sangavi, Marimuthu; Mohana, Marimuthu; Butcher, Ray J.; McMillen, Colin D.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	4.2126 ± 0.0001 Å
b	9.6687 ± 0.0001 Å
c	26.8628 ± 0.0005 Å
α	90°
β	94.186 ± 0.001°
γ	90°
Cell volume	1091.21 ± 0.03 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
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	0.0354
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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