Crystallography Open Database

Information card for entry 1557381

Preview

Coordinates	1557381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O2
Calculated formula	C23 H23 N O2
SMILES	c1c(ccc2c1cccc2)NC(=O)C(C(=O)c1ccccc1)CC(C)C
Title of publication	N-Heterocyclic carbene-catalyzed deaminative cross-coupling of aldehydes with Katritzky pyridinium salts
Authors of publication	Kim, Inwon; Im, Honggu; Lee, Hyeonyeong; Hong, Sungwoo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	12
Pages of publication	3192 - 3197
a	9.3351 ± 0.0006 Å
b	20.6304 ± 0.0013 Å
c	9.7275 ± 0.0006 Å
α	90°
β	105.289 ± 0.002°
γ	90°
Cell volume	1807.1 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1079
Residual factor for significantly intense reflections	0.0841
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.202
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257416 (current)	2020-10-06	cif/ Updating files of 1557380, 1557381, 1557382, 1557383 Original log message: Adding full bibliography for 1557380--1557383.cif.	1557381.cif
250260	2020-04-05	cif/ Updating files of 1557380, 1557381, 1557382, 1557383 Original log message: Adding full bibliography for 1557380--1557383.cif.	1557381.cif
248474	2020-02-27	cif/ Adding structures of 1557380, 1557381, 1557382, 1557383 via cif-deposit CGI script.	1557381.cif