Crystallography Open Database

Information card for entry 1548690

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Structure parameters

Formula	C22 H30 O7
Calculated formula	C22 H30 O7
SMILES	O=C1CC[C@@H](C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)/C(=C\C)C)C[C@]1(OC(=O)C)C)C
Title of publication	Cytotoxic and NF-kB inhibitory sesquiterpene lactones from Piptocoma rufescens
Authors of publication	Yulin Ren; Ulyana Munoz Acuna; Francisco Jimenez; Ricardo Garcia; Melciades Mejia; Heebyung Chai; Judith C. Gallucci; Norman R. Farnsworth; Djaja D. Soejarto; Esperanza J. Carcache de Blanco; A. Douglas Kinghorn
Journal of publication	Tetrahedron
Year of publication	2012
Journal volume	68
Pages of publication	2671 - 2678
a	5.5228 ± 0.0002 Å
b	17.4103 ± 0.0007 Å
c	22.1641 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2131.16 ± 0.15 Å³
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0602
Residual factor for significantly intense reflections	399
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.8856 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548690.cif
205223	2018-01-15	cif/ Adding structures of 1548690 via cif-deposit CGI script.	1548690.cif