Crystallography Open Database

Information card for entry 7247883

Preview

Coordinates	7247883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 I N O2
Calculated formula	C23 H26 I N O2
SMILES	Ic1c2ccccc2c(=O)n(c1c1ccc(C(C)(C)C)cc1)CCCCO
Title of publication	An environmentally benign and atom-economical protocol for the regioselective synthesis of isoquinolones from o-alkynylaldehydes
Authors of publication	Muskan,; Verma, Akhilesh K.
Journal of publication	Green Chemistry
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	1297 - 1301
a	8.95427 ± 0.00016 Å
b	13.54255 ± 0.00018 Å
c	9.03971 ± 0.00016 Å
α	90°
β	113.787 ± 0.002°
γ	90°
Cell volume	1003.07 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0207
Weighted residual factors for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290221 (current)	2024-03-04	cif/ Updating files of 7247883 Original log message: Adding full bibliography for 7247883.cif.	7247883.cif
288426	2023-12-20	cif/ Adding structures of 7247883 via cif-deposit CGI script.	7247883.cif