Crystallography Open Database

Information card for entry 4029642

Preview

Coordinates	4029642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 O4
Calculated formula	C20 H16 O4
SMILES	C1(=O)CCC(=O)OCc2c(cccc2)C#Cc2c(CO1)cccc2
Title of publication	Bridged tolanes: a twisted tale.
Authors of publication	Menning, Sebastian; Krämer, Maximilian; Duckworth, Andrew; Rominger, Frank; Beeby, Andrew; Dreuw, Andreas; Bunz, Uwe H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	14
Pages of publication	6571 - 6578
a	17.3561 ± 0.0017 Å
b	7.9958 ± 0.0008 Å
c	12.4699 ± 0.0013 Å
α	90°
β	115.147 ± 0.001°
γ	90°
Cell volume	1566.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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