Crystallography Open Database

Information card for entry 2006311

2006310 << 2006311 >> 2006312

Preview

Coordinates	2006311.cif
Original IUCr paper	HTML

Structure parameters

Common name	trans,cis,cis,cis-[5,5,5,5]fenestrane
Chemical name	rel-(4S,6R,9S,11S)-1-hydroxy-16-methyl-14-oxapentacyclo- [7.4.3.0^4,15^.0^11,15^.0^6,16^]hexadeca-7-ene
Formula	C16 H22 O2
Calculated formula	C16 H22 O2
SMILES	C12(CC[C@H]3C[C@H]4C=C[C@H]5C[C@H](CC1)C3(C45C)O2)O.C12(CC[C@@H]3C[C@@H]4C=C[C@@H]5C[C@@H](CC1)C3(C45C)O2)O
Title of publication	Novel Oxidative Rearrangement Product of the First <i>trans</i>,<i>cis</i>,<i>cis</i>,<i>cis</i>-[5.5.5.5]Fenestrane Derivative
Authors of publication	Wender, Paul A.; deLong, Mitch A.; Wireko, Fred C.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	7
Pages of publication	954 - 956
a	8.567 ± 0.002 Å
b	12.189 ± 0.002 Å
c	12.557 ± 0.003 Å
α	90°
β	98.05 ± 0.03°
γ	90°
Cell volume	1298.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0504
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for all reflections	0.1257
Weighted residual factors for significantly intense reflections	0.1226
Goodness-of-fit parameter for all reflections	1.08
Goodness-of-fit parameter for significantly intense reflections	1.104
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CopperKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.