Crystallography Open Database

Information card for entry 1571151

Preview

Coordinates	1571151.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	hydroquinone_PDI_macrocycle
Formula	C66.83 H62.68 Cl2.49 N8 O6
Calculated formula	C66.83 H62.68 Cl2.49 N8 O6
Title of publication	Investigating the diastereoselective synthesis of a macrocycle under Curtin-Hammett control.
Authors of publication	Yeung, Angus; Zwijnenburg, Martijn A.; Orton, Georgia R. F.; Robertson, Jennifer H.; Barendt, Timothy A.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	15
Pages of publication	5516 - 5524
a	14.3914 ± 0.0001 Å
b	14.9401 ± 0.0001 Å
c	33.6959 ± 0.0002 Å
α	90°
β	91.185 ± 0.001°
γ	90°
Cell volume	7243.37 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.2357
Weighted residual factors for all reflections included in the refinement	0.2406
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291586 (current)	2024-05-05	cif/ Updating files of 1571151 Original log message: Adding full bibliography for 1571151.cif.	1571151.cif
290347	2024-03-06	cif/ Adding structures of 1571151 via cif-deposit CGI script.	1571151.cif