Crystallography Open Database

Information card for entry 7246413

Preview

Coordinates	7246413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 I N O
Calculated formula	C15 H10 I N O
SMILES	C1(=C)c2ccccc2C(=O)N1c1ccccc1I
Title of publication	Copper-catalyzed direct synthesis of 3-methylene-2-arylisoindolin-1-ones with calcium carbide as a surrogate of gaseous acetylene
Authors of publication	Wu, Jianglong; Ma, Yinfeng; Wang, Yan; Wang, Chenyu; Luo, Hui; Li, Dianjun; Yang, Jinhui
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	9
Pages of publication	3425 - 3430
a	13.0551 ± 0.0006 Å
b	7.4021 ± 0.0003 Å
c	13.9932 ± 0.0006 Å
α	90°
β	101.381 ± 0.002°
γ	90°
Cell volume	1325.65 ± 0.1 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	5
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	0.033
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
284285 (current)	2023-06-05	cif/ Updating files of 7246413 Original log message: Adding full bibliography for 7246413.cif.	7246413.cif
281756	2023-03-09	cif/ Adding structures of 7246413 via cif-deposit CGI script.	7246413.cif