Crystallography Open Database

Information card for entry 4025120

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Structure parameters

Formula	C42 H32 Cl6 O14
Calculated formula	C42 H32 Cl6 O14
SMILES	c1(c(c(c2C(=O)C(=O)C(=Cc2c1c1c(c(c(c2C(=O)C(=O)C(=Cc12)OC)O)C(=O)OC)OCc1ccccc1)OC)O)C(=O)OC)OCc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Perylenequinone Natural Products: Enantioselective Synthesis of the Oxidized Pentacyclic Core
Authors of publication	Carol A. Mulrooney; Barbara J. Morgan; Xiaolin Li; Marisa C. Kozlowski
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	16 - 29
a	12.104 ± 0.004 Å
b	12.965 ± 0.003 Å
c	15.309 ± 0.004 Å
α	76.681 ± 0.002°
β	104.981 ± 0.007°
γ	114.121 ± 0.007°
Cell volume	2096.8 ± 1 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 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	0.0999
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for all reflections	0.1171
Weighted residual factors for significantly intense reflections	0.1079
Goodness-of-fit parameter for all reflections	1.142
Goodness-of-fit parameter for significantly intense reflections	1.226
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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