Crystallography Open Database

Information card for entry 7108147

Preview

Coordinates	7108147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 Cl N O4 S
Calculated formula	C29 H18 Cl N O4 S
SMILES	c1(ccc(cc1)C(=O)O/C(=C\c1c(c2ccc(cc2)Cl)sc2c1cccc2)c1ccccc1)N(=O)=O
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	8.1399 ± 0.0002 Å
b	12.4092 ± 0.0003 Å
c	12.5776 ± 0.0004 Å
α	78.451 ± 0.001°
β	87.408 ± 0.002°
γ	78.835 ± 0.002°
Cell volume	1221.15 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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