Crystallography Open Database

Information card for entry 4133828

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Structure parameters

Formula	C20 H28 B N O3
Calculated formula	C20 H28 B N O3
SMILES	O1C(C)(C)C(O[B]21[O]=C(Nc1ccccc1)[C@@H]1[C@H]3CC[C@H](C3)[C@H]21)(C)C.O1C(C)(C)C(O[B]21[O]=C(Nc1ccccc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21)(C)C
Title of publication	Direct Access to Chiral Secondary Amides by Copper-Catalyzed Borylative Carboxamidation of Vinylarenes with Isocyanates.
Authors of publication	Fiorito, Daniele; Liu, Yangbin; Besnard, Celine; Mazet, Clément
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	17.9466 ± 0.0003 Å
b	8.57729 ± 0.00014 Å
c	11.94065 ± 0.00018 Å
α	90°
β	95.319 ± 0.0015°
γ	90°
Cell volume	1830.15 ± 0.05 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
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	0.0512
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133828.cif
245526	2019-12-24	cif/ Adding structures of 4133828 via cif-deposit CGI script.	4133828.cif