Crystallography Open Database

Information card for entry 1568012

Preview

Coordinates	1568012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 B N O4
Calculated formula	C25 H34 B N O4
SMILES	O1C(C(OB1[C@@H]([C@@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC)C)(C)C)(C)C.O1C(C(OB1[C@H]([C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC)C)(C)C)(C)C
Title of publication	anti-Selective synthesis of β-boryl-α-amino acid derivatives by Cu-catalysed borylamination of α,β-unsaturated esters
Authors of publication	Hirano, Koji; Nishino, Soshi; Nishii, Yuji
Journal of publication	Chemical Science
Year of publication	2022
a	9.4689 ± 0.0002 Å
b	20.7919 ± 0.0004 Å
c	12.8601 ± 0.0003 Å
α	90°
β	109.311 ± 0.002°
γ	90°
Cell volume	2389.4 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
279548 (current)	2022-11-25	cif/ Adding structures of 1568012 via cif-deposit CGI script.	1568012.cif