Crystallography Open Database

Information card for entry 1574023

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Coordinates	1574023.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H32 O2
Calculated formula	C21 H32 O2
SMILES	Oc1cc(cc(c1C/C=C(\C)CCC=C(C)C)O)CCCCC
Title of publication	Surface analysis of cannabigerol cocrystals: linking crystal structure to enhanced properties.
Authors of publication	Zmeškalová, Eliška; Stara, František; Havlůjová, Tereza; Šoóš, Miroslav
Journal of publication	IUCrJ
Year of publication	2025
Journal volume	12
Journal issue	2
a	4.5073 ± 0.0001 Å
b	11.4901 ± 0.0001 Å
c	36.7494 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1903.23 ± 0.05 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections	0.0959
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	0.9908
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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