Crystallography Open Database

Information card for entry 4027858

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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

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027858.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027858.cif
93899	2014-01-20	cif/ Adding structures of 4027858 via cif-deposit CGI script.	4027858.cif