Crystallography Open Database

Information card for entry 7129026

Preview

Coordinates	7129026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O
Calculated formula	C22 H18 N2 O
SMILES	O=c1[nH]c(c(c2c1cccc2)c1ccccc1)CCc1ncccc1
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	5.5414 ± 0.0005 Å
b	9.702 ± 0.001 Å
c	16.4455 ± 0.0017 Å
α	98.437 ± 0.003°
β	98.614 ± 0.003°
γ	97.851 ± 0.003°
Cell volume	853.28 ± 0.15 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 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	0.0522
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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