Crystallography Open Database

Information card for entry 4132599

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Coordinates	4132599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 B N3 O5
Calculated formula	C35 H46 B N3 O5
SMILES	[O]1=C(N[C@H](C(C)C)[B]21OC(C)(C)C(O2)(C)C)c1ccccc1.O=C(NC(NC(=O)c1ccccc1)C(C)C)c1ccccc1
Title of publication	Enantioselective Synthesis of α-Amidoboronates Catalyzed by Planar-Chiral NHC-Cu(I) Complexes.
Authors of publication	Schwamb, C. Benjamin; Fitzpatrick, Keegan P.; Brueckner, Alexander C.; Richardson, H. Camille; Cheong, Paul H.-Y.; Scheidt, Karl A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	34
Pages of publication	10644 - 10648
a	10.9592 ± 0.0017 Å
b	9.3307 ± 0.0012 Å
c	16.2386 ± 0.0019 Å
α	90°
β	91.805 ± 0.011°
γ	90°
Cell volume	1659.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
242545 (current)	2019-11-26	cif/ Adding structures of 4132599 via cif-deposit CGI script.	4132599.cif