Crystallography Open Database

Information card for entry 1555100

Preview

Coordinates	1555100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Cl I N O2
Calculated formula	C21 H15 Cl I N O2
SMILES	c1(c2ccccc2c2c(c[nH]c2c1c1ccc(cc1)Cl)C(=O)OCC)I
Title of publication	Expedient and Divergent Tandem One-Pot Synthesis of Benz[e]indole and Spiro[indene-1,3'-pyrrole] Derivatives from Alkyne-Tethered Chalcones/Cinnamates and TosMIC.
Authors of publication	Zhang, Xue; Feng, Chengjie; Jiang, Tao; Li, Yifei; Pan, Ling; Xu, Xianxiu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3576 - 3579
a	11.057 ± 0.003 Å
b	13.631 ± 0.003 Å
c	13.716 ± 0.003 Å
α	90°
β	110.38 ± 0.003°
γ	90°
Cell volume	1937.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0906
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238321 (current)	2019-11-24	cif/ Adding structures of 1555100 via cif-deposit CGI script.	1555100.cif