Crystallography Open Database

Information card for entry 1503451

Preview

Coordinates	1503451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.2 H28 O9
Calculated formula	C37.195 H28 O9
Title of publication	Theoretical investigation of the rubicordifolin cascade.
Authors of publication	Lumb, Jean-Philip; Krinsky, Jamin L.; Trauner, Dirk
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	22
Pages of publication	5162 - 5165
a	18.791 ± 0.002 Å
b	6.8256 ± 0.0007 Å
c	24.898 ± 0.003 Å
α	90°
β	107.546 ± 0.002°
γ	90°
Cell volume	3044.8 ± 0.6 Å³
Cell temperature	160.2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1462
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for all reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0567
Goodness-of-fit parameter for all reflections included in the refinement	1.491
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503451.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503451.cif
37318	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503451 via cif-deposit CGI script.	1503451.cif