Crystallography Open Database

Information card for entry 1506684

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Structure parameters

Formula	C25 H46 O5
Calculated formula	C25 H46 O5
SMILES	O=C1O[C@@H](CC1)[C@@H]1O[C@H](CC1)[C@@H](OCOC)CCCCCCCCCCCCCC
Title of publication	Total synthesis and structural confirmation of (+)-longicin.
Authors of publication	Hanessian, Stephen; Giroux, Simon; Buffat, Maxime
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	3989 - 3992
a	5.764 ± 0.002 Å
b	7.575 ± 0.002 Å
c	29.802 ± 0.01 Å
α	90°
β	90.45 ± 0.03°
γ	90°
Cell volume	1301.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1712
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506684.cif
176729	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.	1506684.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506684.cif
50503	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506684 via cif-deposit CGI script.	1506684.cif