Crystallography Open Database

Information card for entry 1542995

Preview

Coordinates	1542995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 Br I N2
Calculated formula	C24 H17 Br I N2
SMILES	c1cc(ccc1)/C(=C1\c2c(c3n(C1c1ccc(cc1)Br)ncc3)cccc2)I
Title of publication	Synthesis of 5,6-Dihydropyrazolo[5,1-a]isoquinolines through Indium(III)-Promoted Halocyclizations of N-Propargylic Sulfonylhydrazones.
Authors of publication	Li, Ren-Hao; Ding, Cheng-Ke; Jiang, Ya-Nan; Ding, Zong-Cang; An, Xiao-Ming; Tang, Hai-Tao; Jing, Qi-Wei; Zhan, Zhuang-Ping
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1666 - 1669
a	12.496 ± 0.003 Å
b	11.563 ± 0.003 Å
c	13.831 ± 0.003 Å
α	90°
β	92.488 ± 0.004°
γ	90°
Cell volume	1996.6 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1256
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

Version history

Revision	Date	Message	Files
181385 (current)	2016-04-04	cif/ Adding structures of 1542995 via cif-deposit CGI script.	1542995.cif