Crystallography Open Database

Information card for entry 1555654

Preview

Coordinates	1555654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 O3
Calculated formula	C27 H28 O3
Title of publication	Total Synthesis of the Illicium-Derived Sesquineolignan Simonsol C.
Authors of publication	Nugent, Jeremy; Banwell, Martin G.; Schwartz, Brett D.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	15
Pages of publication	3798 - 3801
a	9.9759 ± 0.0002 Å
b	13.6806 ± 0.0003 Å
c	17.6508 ± 0.0004 Å
α	109.19 ± 0.0019°
β	96.4682 ± 0.0017°
γ	98.2575 ± 0.0016°
Cell volume	2218.3 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for all reflections	0.1428
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	0.9906
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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