Crystallography Open Database

Information card for entry 1549216

Preview

Coordinates	1549216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl-2-(tert-butyl)-4-phenyl-1-propyl-1,2 dihydropyridine-3-carboxylate'
Formula	C20 H27 N O2
Calculated formula	C20 H27 N O2
SMILES	N1(C(C=C(C(=C1)C(=O)OC)c1ccccc1)C(C)(C)C)CCC
Title of publication	Synthesis of highly functionalized 1,6-dihydropyridines via the Zn(OTf)<sub>2</sub>-catalyzed three-component cascade reaction of aldimines and two alkynes (IA<sup>2</sup>-coupling).
Authors of publication	Shehzadi, Syeda Aaliya; Vande Velde, Christophe M. L.; Saeed, Aamer; Abbaspour Tehrani, Kourosch
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	17
Pages of publication	3241 - 3247
a	11.9792 ± 0.0006 Å
b	12.1131 ± 0.0005 Å
c	13.4962 ± 0.0007 Å
α	94.97 ± 0.004°
β	103.881 ± 0.004°
γ	109.494 ± 0.004°
Cell volume	1762.21 ± 0.16 Å³
Cell temperature	99.96 ± 0.1 K
Ambient diffraction temperature	99.96 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
230709 (current)	2019-11-17	cif/ Updating files of 1549215, 1549216 Original log message: Adding full bibliography for 1549215--1549216.cif.	1549216.cif
207243	2018-04-05	cif/ Adding structures of 1549215, 1549216 via cif-deposit CGI script.	1549216.cif