Crystallography Open Database

Information card for entry 7246538

Preview

Coordinates	7246538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 O2
Calculated formula	C22 H32 O2
SMILES	Oc1c(c(O)cc(c1)CCCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C
Title of publication	Polymorph prediction through observed structural isomorphism leading to a new crystalline form of cannabidiol
Authors of publication	Straker, Hannah E.; McMillan, Lynn; Mardiana, Lina; Hebberd, Glen R.; Watson, Elle; Waddell, Paul G.; Probert, Michael R.; Hall, Michael J.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	2479 - 2484
a	11.1727 ± 0.0013 Å
b	12.5417 ± 0.0014 Å
c	13.6848 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1917.6 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0297
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283209 (current)	2023-05-05	cif/ Updating files of 7246535, 7246536, 7246537, 7246538, 7246539 Original log message: Adding full bibliography for 7246535--7246539.cif.	7246538.cif
282126	2023-03-30	cif/ Adding structures of 7246535, 7246536, 7246537, 7246538, 7246539 via cif-deposit CGI script.	7246538.cif