Crystallography Open Database

Information card for entry 7159516

Preview

Coordinates	7159516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H20 Cl4 N2 O2
Calculated formula	C30 H20 Cl4 N2 O2
SMILES	Clc1c(CN2C(=O)[C@@](Nc3cc(Cl)cc(Cl)c3)(c3ccccc23)C#Cc2cc(OC)ccc2)c(Cl)ccc1
Title of publication	Enantioselective synthesis of 3-hydroxy- and 3-amino-3-alkynyl-2-oxindoles by the dimethylzinc-mediated addition of terminal alkynes to isatins and isatin-derived ketimines.
Authors of publication	Prieto, Elena; Martín, Jorge D; Nieto, Javier; Andrés, Celia
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	34
Pages of publication	6940 - 6948
a	12.1758 ± 0.0003 Å
b	5.3402 ± 0.0001 Å
c	21.8778 ± 0.0006 Å
α	90°
β	101.147 ± 0.003°
γ	90°
Cell volume	1395.68 ± 0.06 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
286195 (current)	2023-09-05	cif/ Updating files of 7159515, 7159516 Original log message: Adding full bibliography for 7159515--7159516.cif.	7159516.cif
285443	2023-08-04	cif/ Adding structures of 7159515, 7159516 via cif-deposit CGI script.	7159516.cif