Crystallography Open Database

Information card for entry 1571261

Preview

Coordinates	1571261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 N3 O
Calculated formula	C33 H31 N3 O
SMILES	O(c1c(cccc1c1nnn(c1)Cc1ccc2ccccc2c1)C#C)c1c(cc(cc1C(C)(C)C)C)C
Title of publication	Copper-catalyzed atroposelective synthesis of C-O axially chiral compounds enabled by chiral 1,8-naphthyridine based ligands.
Authors of publication	Dai, Lei; Zhou, Xueting; Guo, Jiami; Huang, Qingqin; Lu, Yixin
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	16
Pages of publication	5993 - 6001
a	7.8263 ± 0.0004 Å
b	11.618 ± 0.0006 Å
c	28.9031 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2628 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
291569 (current)	2024-05-05	cif/ Updating files of 1571261 Original log message: Adding full bibliography for 1571261.cif.	1571261.cif
290600	2024-03-23	cif/ Adding structures of 1571261 via cif-deposit CGI script.	1571261.cif