Crystallography Open Database

Information card for entry 7244484

Preview

Coordinates	7244484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N O3
Calculated formula	C26 H29 N O3
SMILES	Oc1c(cc(cc1C)CC(Cc1cc(c(O)c(c1)C)C)(c1ncccc1)C(=O)C)C
Title of publication	Sustainable electrochemical dehydrogenative C(sp3)–H mono/di-alkylations
Authors of publication	He, Jin-Yu; Qian, Wei-Feng; Wang, Yan-Zhao; Yao, Chaochao; Wang, Nana; Liu, Huilin; Zhong, Bing; Zhu, Cuiju; Xu, Hao
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	6
Pages of publication	2483 - 2491
a	8.0026 ± 0.0011 Å
b	15.666 ± 0.002 Å
c	8.8626 ± 0.0012 Å
α	90°
β	93.268 ± 0.003°
γ	90°
Cell volume	1109.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1044
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
274991 (current)	2022-05-05	cif/ Updating files of 7244482, 7244483, 7244484 Original log message: Adding full bibliography for 7244482--7244484.cif.	7244484.cif
273138	2022-02-24	cif/ Adding structures of 7244482, 7244483, 7244484 via cif-deposit CGI script.	7244484.cif