Crystallography Open Database

Information card for entry 7159688

Preview

Coordinates	7159688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O6
Calculated formula	C27 H28 N2 O6
Title of publication	Atropisomerism about aryl-C(sp<sup>3</sup>) bonds: chemically driven rotational pathway in cannabidiol derivatives.
Authors of publication	Denhez, Clément; Lameiras, Pedro; Berber, Hatice
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	48
Pages of publication	9572 - 9582
a	11.6688 ± 0.0004 Å
b	7.6572 ± 0.0002 Å
c	13.4891 ± 0.0004 Å
α	90°
β	101.345 ± 0.002°
γ	90°
Cell volume	1181.71 ± 0.06 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
288895 (current)	2024-01-06	cif/ Updating files of 7159688 Original log message: Adding full bibliography for 7159688.cif.	7159688.cif
287748	2023-11-23	cif/ Adding structures of 7159688 via cif-deposit CGI script.	7159688.cif