Crystallography Open Database

Information card for entry 7129025

Preview

Coordinates	7129025.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O
Calculated formula	C23 H19 N O
SMILES	n1(c(=O)c2ccccc2c(c1CC)c1ccccc1)c1ccccc1
Title of publication	Construction of an isoquinolinone framework from carboxylic-ester-directed umpolung ring opening of methylenecyclopropanes.
Authors of publication	Wei, Hao-Zhao; Wei, Yin; Shi, Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	85
Pages of publication	11201 - 11204
a	21.3009 ± 0.0005 Å
b	21.3009 ± 0.0005 Å
c	7.7405 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3512.08 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
270385 (current)	2021-11-06	cif/ Updating files of 7129025, 7129026 Original log message: Adding full bibliography for 7129025--7129026.cif.	7129025.cif
269345	2021-09-29	cif/ Adding structures of 7129025, 7129026 via cif-deposit CGI script.	7129025.cif