Crystallography Open Database

Information card for entry 1554941

Preview

Coordinates	1554941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 Cl N O
Calculated formula	C39 H30 Cl N O
SMILES	O1c2cccc(Cl)c2C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1
Title of publication	Synthesis of substituted dihydrobenzofurans via tandem S(N)Ar/5-exo-trig cyclization.
Authors of publication	Koy, Maximilian; Engle, Keary M.; Henling, Lawrence M.; Takase, Michael K.; Grubbs, Robert H.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1986 - 1989
a	14.7817 ± 0.0005 Å
b	10.4931 ± 0.0003 Å
c	20.1054 ± 0.0007 Å
α	90°
β	110.04 ± 0.0011°
γ	90°
Cell volume	2929.66 ± 0.17 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0729
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1495
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
238226 (current)	2019-11-24	cif/ Adding structures of 1554941 via cif-deposit CGI script.	1554941.cif