Crystallography Open Database

Information card for entry 4027649

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Structure parameters

Chemical name	Phaeosphaeride A - RRR Enantiomer
Formula	C15 H23 N O5
Calculated formula	C15 H23 N O5
SMILES	C1(=O)C2=C(C(=C)N1OC)O[C@@H]([C@]([C@@H]2O)(C)O)CCCCC
Title of publication	Total Synthesis and Biological Activity of the Proposed Structure of Phaeosphaeride A
Authors of publication	Anthoula Chatzimpaloglou; Maria P. Yavropoulou; Karien E. Rooij; Ralf Biedermann; Uwe Mueller; Stefan Kaskel; Vasiliki Sarli
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9659 - 9667
a	10.213 ± 0.002 Å
b	5.204 ± 0.001 Å
c	15.962 ± 0.003 Å
α	90°
β	100.28 ± 0.03°
γ	90°
Cell volume	834.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1906
Weighted residual factors for all reflections included in the refinement	0.2191
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.88561 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027649.cif
178455	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 4/02/76.	4027649.cif
81734	2013-04-16	cif/ Adding structures of 4027649 via cif-deposit CGI script.	4027649.cif