Crystallography Open Database

Information card for entry 4120166

4120165 << 4120166 >> 4120167

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Structure parameters

Formula	C22 H24 B F4 N3 O
Calculated formula	C22 H24 B F4 N3 O
Title of publication	A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations
Authors of publication	Javier Izquierdo; Ane Orue; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10634 - 10637
a	9.905 ± 0.0003 Å
b	11.2173 ± 0.0003 Å
c	18.9185 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2101.98 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.97 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	0.0264
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120166.cif
178978	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/01.	4120166.cif
105808	2014-03-13	cif/ Adding structures of 4120166 via cif-deposit CGI script.	4120166.cif