Crystallography Open Database

Information card for entry 4036259

Preview

Coordinates	4036259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H37 Cl2 N3 Ni O4.5
Calculated formula	C46.5 H37 Cl2 N3 Ni O4.5
SMILES	[Ni]123N(C(=O)C[N]42Cc2ccc5ccccc5c2c2c5ccccc5ccc2C4)c2ccc(Cl)cc2C(=[N]3[C@@H](C(=O)O1)Cc1ccc(Cl)cc1)c1ccccc1.OC.O
Title of publication	Chemical Dynamic Thermodynamic Resolution and S/R Interconversion of Unprotected Unnatural Tailor-made α-Amino Acids.
Authors of publication	Wang, Shuni; Zhou, Shengbin; Wang, Jiang; Nian, Yong; Kawashima, Aki; Moriwaki, Hiroki; Aceña, José L; Soloshonok, Vadim A.; Liu, Hong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	9817 - 9830
a	16.1326 ± 0.0013 Å
b	19.4409 ± 0.0015 Å
c	26.943 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8450.2 ± 1.1 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	6
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	0.1511
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1524
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4036259.cif
234469	2019-11-23	cif/ Adding structures of 4036259 via cif-deposit CGI script.	4036259.cif