Crystallography Open Database

Information card for entry 1556844

Preview

Coordinates	1556844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H57 B N2 O2
Calculated formula	C45 H57 B N2 O2
SMILES	O1C(C)(C)C(O[BH]1c1n(c([n+](c1c1ccccc1)c1c(C(C)C)cccc1C(C)C)c1ccccc1)c1c(C(C)C)cccc1C(C)C)(C)C
Title of publication	Transition metal-free catalytic reduction of primary amides using an abnormal NHC based potassium complex: integrating nucleophilicity with Lewis acidic activation
Authors of publication	Bhunia, Mrinal; Sahoo, Sumeet Ranjan; Das, Arpan; Ahmed, Jasimuddin; P., Sreejyothi; Mandal, Swadhin K.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	1848 - 1854
a	9.6381 ± 0.0005 Å
b	11.485 ± 0.0006 Å
c	19.0369 ± 0.0009 Å
α	85.238 ± 0.004°
β	75.946 ± 0.004°
γ	75.838 ± 0.005°
Cell volume	1981.44 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0626
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
257362 (current)	2020-10-06	cif/ Updating files of 1556844 Original log message: Adding full bibliography for 1556844.cif.	1556844.cif
248894	2020-03-05	cif/ Updating files of 1556844 Original log message: Adding full bibliography for 1556844.cif.	1556844.cif
246290	2019-12-28	cif/ Adding structures of 1556844 via cif-deposit CGI script.	1556844.cif