Crystallography Open Database

Information card for entry 1568264

Preview

Coordinates	1568264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 N O2
Calculated formula	C29 H33 N O2
SMILES	O[C@H]([C@@H](C(=O)N(c1ccccc1)C)Cc1ccc(c2ccccc2)cc1)C1CCCCC1.O[C@@H]([C@H](C(=O)N(c1ccccc1)C)Cc1ccc(c2ccccc2)cc1)C1CCCCC1
Title of publication	Three-component reductive conjugate addition/aldol tandem reaction enabled by nickel/photoredox dual catalysis.
Authors of publication	Zhao, Hongping; Yuan, Weiming
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	6
Pages of publication	1485 - 1490
a	9.5665 ± 0.0003 Å
b	10.3386 ± 0.0002 Å
c	12.4055 ± 0.0003 Å
α	93.312 ± 0.002°
β	101.472 ± 0.002°
γ	98.72 ± 0.002°
Cell volume	1183.64 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0375
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
281376 (current)	2023-03-04	cif/ Updating files of 1568263, 1568264, 1568265 Original log message: Adding full bibliography for 1568263--1568265.cif.	1568264.cif
280267	2023-01-11	cif/ Adding structures of 1568263, 1568264, 1568265 via cif-deposit CGI script.	1568264.cif