Crystallography Open Database

Information card for entry 1507813

Preview

Coordinates	1507813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Cl O4
Calculated formula	C17 H15 Cl O4
SMILES	Clc1c(oc2c1cc(c(c2)OC)OC)c1ccc(cc1)OC
Title of publication	Synthesis of highly functionalized 9,10-phenanthrenequinones by oxidative coupling using MoCl5.
Authors of publication	Trosien, Simon; Waldvogel, Siegfried R.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	2976 - 2979
a	4.7913 ± 0.0004 Å
b	9.2022 ± 0.0008 Å
c	17.0967 ± 0.0013 Å
α	102.353 ± 0.006°
β	95.337 ± 0.006°
γ	95.155 ± 0.006°
Cell volume	728.48 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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