Crystallography Open Database

Information card for entry 2022311

2022310 << 2022311 >> 2022312

Preview

Structure parameters

Formula	C22 H30 O4
Calculated formula	C22 H30 O4
SMILES	O1c2cc(c(c(O)c2[C@@H]2C=C(CC[C@H]2C1(C)C)C)C(=O)O)CCCCC
Title of publication	Δ^9^-Tetrahydrocannabinolic acid A, the precursor to Δ^9^-tetrahydrocannabinol (THC)
Authors of publication	Skell, Jeffrey M.; Kahn, Michael; Foxman, Bruce M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	2
Pages of publication	84 - 89
a	11.4069 ± 0.0004 Å
b	17.9819 ± 0.0007 Å
c	19.1565 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3929.3 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0357
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0863
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	0.9977
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
301801 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure.	2022311.cif
262763	2021-03-05	cif/ Updating files of 2022311 Original log message: Adding full bibliography for 2022311.cif.	2022311.cif
260985	2021-01-15	cif/ hkl/ Adding structures of 2022311 via cif-deposit CGI script.	2022311.cif