Crystallography Open Database

Information card for entry 1568935

Preview

Coordinates	1568935.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(23<i>R</i>,23^1^<i>S</i>,25<i>S</i>)-23^1^,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
Formula	C29 H46 O3
Calculated formula	C29 H46 O3
SMILES	C1C[C@H](O)C[C@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2OC(=C([C@H]12)C)[C@@H]1C[C@@H](CO[C@H]1C)C)C
Title of publication	(23R,231 S,25S)-231,26-Epoxy-23-ethylfurost-20(22)-en-3β-ol
Authors of publication	Guerrero-Luna, Gabriel; Hernández-Linares, María-Guadalupe; Cárdenas García, Maura; Bernès, Sylvain
Journal of publication	IUCrData
Year of publication	2023
Journal volume	8
Journal issue	4
a	6.3829 ± 0.0007 Å
b	12.6897 ± 0.0008 Å
c	15.9539 ± 0.0017 Å
α	90°
β	101.308 ± 0.008°
γ	90°
Cell volume	1267.1 ± 0.2 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 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	0.1039
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	0.702
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282801 (current)	2023-04-22	cif/ Adding structures of 1568935 via cif-deposit CGI script.	1568935.cif