Crystallography Open Database

Information card for entry 4124269

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Structure parameters

Common name	Cpting-05280-Major-P1
Chemical name	maimone55
Formula	C27 H42 O3
Calculated formula	C27 H42 O3
SMILES	[C@]12([C@]([C@H](C[C@@]1(C(=O)C=C(C2)OC)CC=C(C)C)CC=C(C)C)(C)CCC=C(C)C)O.[C@@]12([C@@]([C@@H](C[C@]1(C(=O)C=C(C2)OC)CC=C(C)C)CC=C(C)C)(C)CCC=C(C)C)O
Title of publication	Total Synthesis of Hyperforin.
Authors of publication	Ting, Chi P.; Maimone, Thomas J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150813145147009
a	6.9326 ± 0.0002 Å
b	20.5641 ± 0.0005 Å
c	17.2667 ± 0.0005 Å
α	90°
β	94.577 ± 0.002°
γ	90°
Cell volume	2453.74 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124269.cif
204147	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4124269.cif
153408	2015-08-14	cif/ Adding structures of 4124269 via cif-deposit CGI script.	4124269.cif