Crystallography Open Database

Information card for entry 4025871

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Coordinates	4025871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Cl3 O4
Calculated formula	C21 H31 Cl3 O4
Title of publication	Total Synthesis of (+)-Cymbodiacetal: A Re-evaluation of the Biomimetic Route
Authors of publication	Maliha Uroos; William Lewis; Alexander J. Blake; Christopher J. Hayes
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8465 - 8470
a	5.9089 ± 0.0015 Å
b	17.868 ± 0.005 Å
c	10.642 ± 0.003 Å
α	90°
β	97.847 ± 0.004°
γ	90°
Cell volume	1113.1 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0982
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1874
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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