Crystallography Open Database

Information card for entry 7108145

Preview

Coordinates	7108145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H26 Cl N O4
Calculated formula	C37 H26 Cl N O4
SMILES	C(=O)(n1c2ccccc2c(c1c1cccc(c1)Cl)/C=C(c1ccccc1)\OC(=O)c1ccccc1)OCc1ccccc1
Title of publication	Preparation of functional benzofurans and indoles via chemoselective intramolecular Wittig reactions
Authors of publication	Yu-Ting Lee; Yeong-Jiunn Jang; Siang-en Syu; Shu-Chi Chou; Chia-Jui Lee; Wenwei Lin
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8135
a	14.182 ± 0.006 Å
b	11.626 ± 0.005 Å
c	17.884 ± 0.008 Å
α	90°
β	92.334 ± 0.008°
γ	90°
Cell volume	2946 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1549
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	0.969
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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