Crystallography Open Database

Information card for entry 2200243

2200242 << 2200243 >> 2200244

Preview

Coordinates	2200243.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(1R,5R,8S)-8-benzyloxy-2,6-dioxabicyclo[3.2.1]octane-3-one
Formula	C13 H14 O4
Calculated formula	C13 H14 O4
SMILES	[C@@H]12OC(=O)C[C@@H](OC1)[C@@H]2OCc1ccccc1
Title of publication	Absolute configuration of the newly formed asymmetric centre in (1<i>R</i>,5<i>R</i>,8<i>S</i>)-8-benzyloxy-2,6-dioxabicyclo[3.2.1]octan-3-one
Authors of publication	Koman, Marian; Babjak Matej; Gracza Tibor; Glowiak Tadeusz
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	4
Pages of publication	o360 - o361
a	5.729 ± 0.001 Å
b	10.079 ± 0.002 Å
c	19.622 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1133 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections	1.09
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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