Crystallography Open Database

Information card for entry 4038079

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Structure parameters

Formula	C20 H33 B2 N O4
Calculated formula	C20 H33 B2 N O4
SMILES	O1B(N(CCc2ccccc2)B2OC(C(O2)(C)C)(C)C)OC(C1(C)C)(C)C
Title of publication	Aluminum-Catalyzed Selective Hydroboration of Nitriles and Alkynes: A Multifunctional Catalyst.
Authors of publication	Sarkar, Nabin; Bera, Subhadeep; Nembenna, Sharanappa
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4999 - 5009
a	12.0036 ± 0.0003 Å
b	24.1961 ± 0.0006 Å
c	15.6222 ± 0.0004 Å
α	90°
β	107.779 ± 0.003°
γ	90°
Cell volume	4320.6 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.162
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038079.cif
250106	2020-04-04	cif/ Updating files of 4038079, 4038080 Original log message: Adding full bibliography for 4038079--4038080.cif.	4038079.cif
249634	2020-03-24	cif/ Adding structures of 4038079 via cif-deposit CGI script.	4038079.cif