Crystallography Open Database

Information card for entry 7155845

Preview

Coordinates	7155845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O3
Calculated formula	C22 H23 N O3
SMILES	O=C1CC2[N+](CCc3ccccc23)(C1=C([O-])OCC)c1ccc(cc1)C
Title of publication	Visible light catalyzed Mannich reaction between tert-amines and silyl diazoenolates
Authors of publication	Pramanik, Mukund M. D.; Nagode, Savita B.; Kant, Ruchir; Rastogi, Namrata
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	14.557 ± 0.008 Å
b	7.392 ± 0.004 Å
c	18.717 ± 0.008 Å
α	90°
β	113.45 ± 0.03°
γ	90°
Cell volume	1847.7 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.156
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1759
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211179 (current)	2018-09-26	cif/ Removing the _chemical_formula_sum data item from 427 entries since the values consisted only of white spaces.	7155845.cif
199894	2017-08-23	cif/ Adding structures of 7155845 via cif-deposit CGI script.	7155845.cif