Crystallography Open Database

Information card for entry 4109769

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Coordinates	4109769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H40 O7
Calculated formula	C31 H40 O7
Title of publication	The Photoarrangement of α-Santonin is a Single-Crystal-to-Single-Crystal Reaction: A Long Kept Secret in Solid-State Organic Chemistry Revealed
Authors of publication	Arunkumar Natarajan; C. K. Tsai; Saeed I. Khan; Patrick McCarren; K. N. Houk; Miguel A. Garcia-Garibay
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9846 - 9847
a	14.56 ± 0.009 Å
b	7.622 ± 0.005 Å
c	12.513 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	1388.6 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.2125
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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