Crystallography Open Database

Information card for entry 4127279

Preview

Coordinates	4127279.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H34 N2 O3 S
Calculated formula	C29 H34 N2 O3 S
SMILES	S(=O)(=O)(N[C@@]([C@H](C(=O)N(c1ccccc1)Cc1ccccc1)C)(CC=C)CC)c1ccc(cc1)C
Title of publication	Nickel-Catalyzed Asymmetric C-Alkylation of Nitroalkanes: Synthesis of Enantioenriched β-Nitroamides.
Authors of publication	Devannah, Vijayarajan; Sharma, Rajgopal; Watson, Donald A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	21
Pages of publication	8436 - 8440
a	11.443 ± 0.0004 Å
b	14.658 ± 0.0004 Å
c	16.1254 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2704.74 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.0744
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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
223212 (current)	2019-11-04	cif/ Updating files of 4127279, 4127280, 4127281 Original log message: Adding full bibliography for 4127279--4127281.cif.	4127279.cif
215329	2019-05-21	cif/ Adding structures of 4127279 via cif-deposit CGI script.	4127279.cif