Crystallography Open Database

Information card for entry 4027858

Preview

Coordinates	4027858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 O6
Calculated formula	C17 H12 O6
SMILES	c1(c(cc2C(=O)c3c(cc(cc3C(=O)c2c1)C)O)O)C(=O)OC
Title of publication	Divergent Approach to the Bisanthraquinone Natural Products: Total Synthesis of (S)-Bisoranjidiol and Derivatives from Binaphtho-para-quinones
Authors of publication	Erin E. Podlesny; Marisa C. Kozlowski
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	466 - 476
a	5.7281 ± 0.0009 Å
b	26.834 ± 0.004 Å
c	8.6983 ± 0.0014 Å
α	90°
β	97.977 ± 0.004°
γ	90°
Cell volume	1324.1 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	3
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	0.0529
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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