Crystallography Open Database

Information card for entry 1513828

Preview

Coordinates	1513828.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Kinghorn 1937
Formula	C28 H30 O7
Calculated formula	C28 H30 O7
SMILES	O1c2cc3c(OC[C@@H]4OC5=C(C=C(OC)C(=O)C5(CC=C(C)C)CC=C(C)C)C(=O)[C@H]34)cc2OC1.O1c2cc3c(OC[C@H]4OC5=C(C=C(OC)C(=O)C5(CC=C(C)C)CC=C(C)C)C(=O)[C@@H]34)cc2OC1
Title of publication	Caeruleanone A, a Rotenoid with a New Arrangement of the D-Ring from the Fruits of Millettia caerulea.
Authors of publication	Bueno Pérez, Lynette; Pan, Li; Muñoz Acuña, Ulyana; Li, Jie; Chai, Hee-Byung; Gallucci, Judith C.; Ninh, Tran Ngoc; Carcache de Blanco, Esperanza J.; Soejarto, Djaja D.; Kinghorn, A. Douglas
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1462 - 1465
a	12.674 ± 0.0002 Å
b	18.0944 ± 0.0003 Å
c	21.0316 ± 0.0003 Å
α	90°
β	92.142 ± 0.001°
γ	90°
Cell volume	4819.77 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0725
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513828.cif
106795	2014-03-16	cif/ Adding structures of 1513828 via cif-deposit CGI script.	1513828.cif