Crystallography Open Database

Information card for entry 1562757

Preview

Coordinates	1562757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 N3 Ni O3
Calculated formula	C31 H33 N3 Ni O3
SMILES	[Ni]123[N]([C@H](C(=O)O1)CC(C)C)=C(c1ccccc1N2C(=O)[C@H]1[N]3(CCC1)Cc1ccccc1)c1ccccc1
Title of publication	A general asymmetric synthesis of artificial aliphatic and perfluoroalkylated α-amino acids by Luche's cross-electrophile coupling reaction.
Authors of publication	Gugkaeva, Zalina T.; Smol'yakov, Alexander F.; Maleev, Victor I.; Larionov, Vladimir A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	24
Pages of publication	5327 - 5332
a	10.1084 ± 0.0004 Å
b	12.8143 ± 0.0005 Å
c	21.4068 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2772.87 ± 0.19 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0314
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
267227 (current)	2021-07-05	cif/ Updating files of 1562756, 1562757 Original log message: Adding full bibliography for 1562756--1562757.cif.	1562757.cif
265401	2021-05-21	cif/ Adding structures of 1562756, 1562757 via cif-deposit CGI script.	1562757.cif