Crystallography Open Database

Information card for entry 7245579

Preview

Coordinates	7245579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9n
Formula	C13 H18 N2 O3
Calculated formula	C13 H18 N2 O3
SMILES	O=C1N[C@@]2(C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1)C.O=C1N[C@]2(C(=O)N(C3CCCCC3)C(=O)[C@H]2C1)C
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	10.9497 ± 0.0011 Å
b	10.1546 ± 0.0011 Å
c	12.5474 ± 0.0019 Å
α	90°
β	111.425 ± 0.008°
γ	90°
Cell volume	1298.7 ± 0.3 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
278987 (current)	2022-11-07	cif/ Updating files of 7245575, 7245576, 7245577, 7245578, 7245579 Original log message: Adding full bibliography for 7245575--7245579.cif.	7245579.cif
278259	2022-09-29	cif/ Adding structures of 7245575, 7245576, 7245577, 7245578, 7245579 via cif-deposit CGI script.	7245579.cif