Crystallography Open Database

Information card for entry 4517436

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Structure parameters

Formula	C18 H23 B F3 N O4
Calculated formula	C18 H23 B F3 N O4
SMILES	O1C(=O)N(C(B2OC(C(O2)(C)C)(C)C)Cc2ccc(C(F)(F)F)cc2)CC1
Title of publication	Asymmetric Hydrogenation of α-Boryl Enamides Enabled by Nonbonding Interactions
Authors of publication	Fan, Dongyang; Zhang, Jian; Hu, Yanhua; Zhang, Zhenfeng; Gridnev, Ilya D.; Zhang, Wanbin
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	3232 - 3240
a	6.2697 ± 0.0003 Å
b	10.8812 ± 0.0005 Å
c	27.9823 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1909 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0457
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517436.cif
257023	2020-10-04	cif/ Updating files of 4517436 Original log message: Adding full bibliography for 4517436.cif.	4517436.cif
248374	2020-02-22	cif/ Adding structures of 4517436 via cif-deposit CGI script.	4517436.cif