Crystallography Open Database

Information card for entry 2200457

2200456 << 2200457 >> 2200458

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Structure parameters

Chemical name	(1S,4S,5R,8R)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
Formula	C18 H16 O3
Calculated formula	C18 H16 O3
SMILES	O1C(=O)[C@H]2[C@@H]([C@H]1c1ccccc1)CO[C@H]2c1ccccc1.O1C(=O)[C@@H]2[C@H]([C@@H]1c1ccccc1)CO[C@@H]2c1ccccc1
Title of publication	(1<i>S</i>,4<i>S</i>,5<i>R</i>,8<i>R</i>)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
Authors of publication	Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	7
Pages of publication	o566 - o567
a	21.416 ± 0.001 Å
b	7.52 ± 0.001 Å
c	19.487 ± 0.001 Å
α	90°
β	117.86 ± 0.01°
γ	90°
Cell volume	2774.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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