Crystallography Open Database

Information card for entry 7245205

Preview

Coordinates	7245205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N3 O
Calculated formula	C21 H19 N3 O
SMILES	c1(cc(ccc1)C)C(=O)N/C(=N\c1ccccc1)Nc1ccccc1
Title of publication	Base-promoted direct amidation of esters: beyond the current scope and practical applications
Authors of publication	Slavchev, Ivaylo; Ward, Jas. S.; Rissanen, Kari; Dobrikov, Georgi M.; Simeonov, Svilen
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	32
Pages of publication	20555 - 20562
a	8.7084 ± 0.0003 Å
b	10.204 ± 0.0005 Å
c	19.0448 ± 0.0007 Å
α	90°
β	92.691 ± 0.004°
γ	90°
Cell volume	1690.46 ± 0.12 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 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	0.0562
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
276883 (current)	2022-07-23	cif/ Adding structures of 7245204, 7245205 via cif-deposit CGI script.	7245205.cif