Crystallography Open Database

Information card for entry 7130562

Preview

Coordinates	7130562.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2R,3R,4R,5S,6S)-6-hydroxy-6-(2-(pyridin-2-yl)ethyl)cyclohexane-1,2,3,4,5-pentayl pentaacetate
Formula	C23 H29 N O11
Calculated formula	C23 H29 N O11
SMILES	O[C@]1([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)CCc1ncccc1.O[C@@]1([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C)CCc1ncccc1
Title of publication	Site-selective C–H alkylation of myo-inositol via organic photoredox catalysis
Authors of publication	Cao, Haonan; Guo, Tianyun; Deng, Xuemei; Huo, Xing; Tang, Shouchu; Liu, Jian; Wang, Xiaolei
Journal of publication	Chemical Communications
Year of publication	2022
a	9.5958 ± 0.00009 Å
b	11.62912 ± 0.0001 Å
c	11.80883 ± 0.0001 Å
α	96.0575 ± 0.0007°
β	90.7961 ± 0.0007°
γ	107.81 ± 0.0008°
Cell volume	1246.12 ± 0.02 Å³
Cell temperature	294.4 ± 0.6 K
Ambient diffraction temperature	294.4 ± 0.6 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277324 (current)	2022-08-20	cif/ Adding structures of 7130562 via cif-deposit CGI script.	7130562.cif