Crystallography Open Database

Information card for entry 7108143

Preview

Coordinates	7108143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 N O3
Calculated formula	C37 H29 N O3
SMILES	O=C(OC(=C\c1c(n(Cc2ccccc2)c2ccccc12)c1ccc(OC)cc1)/c1ccccc1)c1ccccc1
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	14.8668 ± 0.0003 Å
b	11.2853 ± 0.0003 Å
c	18.3823 ± 0.0005 Å
α	90°
β	109.591 ± 0.001°
γ	90°
Cell volume	2905.58 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.175
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.2022
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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