Crystallography Open Database

Information card for entry 4026626

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Structure parameters

Formula	C30 H19 N O5
Calculated formula	C30 H19 N O5
SMILES	c1cccc2c(c(c3c4C(=O)c5ccccc5C(=O)c4oc3c12)C=O)OCc1ccccc1.N#CC
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	4.47983 ± 0.00016 Å
b	16.7729 ± 0.0006 Å
c	29.5976 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2223.96 ± 0.14 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.127
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4026626.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.	4026626.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026626.cif
39744	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026626 via cif-deposit CGI script.	4026626.cif