Crystallography Open Database

Information card for entry 4026625

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Structure parameters

Formula	C22 H12 O5
Calculated formula	C22 H12 O5
SMILES	c1cccc2C(=O)c3oc4c5ccccc5c(c(c4c3C(=O)c12)C(=O)C)O
Title of publication	Synthesis of Balsaminone A, a Naturally Occurring Pentacyclic Dinaphthofuran Quinone
Authors of publication	Jalindar Padwal; William Lewis; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8082 - 8087
a	9.492 ± 0.0002 Å
b	24.5859 ± 0.0006 Å
c	7.0468 ± 0.0002 Å
α	90°
β	106.572 ± 0.001°
γ	90°
Cell volume	1576.2 ± 0.07 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.0477
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026625.cif
178445	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 4/02/66.	4026625.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026625.cif
39743	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026625 via cif-deposit CGI script.	4026625.cif