Crystallography Open Database

Information card for entry 7245575

Preview

Coordinates	7245575.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6a
Formula	C24 H25 N3 O5
Calculated formula	C24 H25 N3 O5
SMILES	c1(ccccc1CN1C(=O)CC1(C(=O)c1ccccc1)C(=O)NC1CCCCC1)N(=O)=O
Title of publication	Base-selective access to highly functionalized heterocycles from multicomponent Ugi adducts
Authors of publication	González-Saiz, Beatriz; Pertejo, Pablo; Peña-Calleja, Pablo; Mielczarek, Marcin; Hermosilla, Tomás; Carreira-Barral, Israel; de Miguel, Olivia; Rodríguez-Vidal, Francisco; Quesada, Roberto; García-Valverde, María
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	20
Pages of publication	7988 - 7995
a	12.5652 ± 0.0002 Å
b	14.3595 ± 0.0003 Å
c	12.2203 ± 0.0002 Å
α	90°
β	100.202 ± 0.001°
γ	90°
Cell volume	2170.05 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0511
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.11
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278987 (current)	2022-11-07	cif/ Updating files of 7245575, 7245576, 7245577, 7245578, 7245579 Original log message: Adding full bibliography for 7245575--7245579.cif.	7245575.cif
278259	2022-09-29	cif/ Adding structures of 7245575, 7245576, 7245577, 7245578, 7245579 via cif-deposit CGI script.	7245575.cif