Crystallography Open Database

Information card for entry 7241109

Preview

Coordinates	7241109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 O6
Calculated formula	C24 H26 O6
SMILES	C(C)(C)C(=O)OCC(=O)c1c(cccc1)c1c(cccc1)C(=O)COC(=O)C(C)C
Title of publication	Counterintuitive torsional barriers controlled by hydrogen bonding.
Authors of publication	Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	36
Pages of publication	20602 - 20611
a	9.6496 ± 0.0005 Å
b	12.0424 ± 0.0008 Å
c	19.8345 ± 0.0013 Å
α	81.278 ± 0.002°
β	82.463 ± 0.002°
γ	70.074 ± 0.002°
Cell volume	2134 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7241109.cif
258986	2020-11-06	cif/ Updating files of 7241108, 7241109 Original log message: Adding full bibliography for 7241108--7241109.cif.	7241109.cif
255623	2020-08-25	cif/ Adding structures of 7241108, 7241109 via cif-deposit CGI script.	7241109.cif