Crystallography Open Database

Information card for entry 1550519

Preview

Coordinates	1550519.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NCL830
Formula	C26 H34 B N O4 S
Calculated formula	C26 H34 B N O4 S
SMILES	B1(/C(=C2\[C@@H](CN([C@H]2c2ccccc2)S(=O)(=O)c2ccc(cc2)C)C)C)OC(C(C)(C)O1)(C)C.B1(/C(=C2\[C@H](CN([C@@H]2c2ccccc2)S(=O)(=O)c2ccc(cc2)C)C)C)OC(C(C)(C)O1)(C)C
Title of publication	Atom-Economical Regioselective Ni-Catalyzed Hydroborylative Cyclization of Enynes: Development and Mechanism
Authors of publication	Cabrera-Lobera, Natalia; Quirós, M. Teresa; Buñuel, Elena; Cardenas, Diego J.
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	6.4192 ± 0.0004 Å
b	32.5924 ± 0.0018 Å
c	11.989 ± 0.0006 Å
α	90°
β	99.366 ± 0.004°
γ	90°
Cell volume	2474.9 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
213299 (current)	2019-01-25	cif/ Adding structures of 1550519 via cif-deposit CGI script.	1550519.cif