Crystallography Open Database

Information card for entry 7157800

Preview

Coordinates	7157800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Cl N O
Calculated formula	C20 H14 Cl N O
SMILES	c1cc2ccccc2c2cc(C)c(C(=O)c3cc(ccc3)Cl)n12
Title of publication	A formal [3 + 2] annulation reaction of propargyl sulfonium compounds and <i>N</i>-ylides: access to pyrrolo[2,1-<i>a</i>]quinolines, pyrrolo[2,1-<i>a</i>]phthalazines and indolizines.
Authors of publication	Zheng, Jing; He, Xiaojie; Xu, Hong; Liu, Hua; Yang, Weiran
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	43
Pages of publication	8867 - 8875
a	8.0991 ± 0.0003 Å
b	10.0866 ± 0.0003 Å
c	10.5705 ± 0.0003 Å
α	75.779 ± 0.001°
β	69.449 ± 0.001°
γ	67.461 ± 0.001°
Cell volume	740.63 ± 0.04 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259564 (current)	2020-12-05	cif/ Adding structures of 7157800 via cif-deposit CGI script.	7157800.cif