Crystallography Open Database

Information card for entry 4131564

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Structure parameters

Common name	HL115
Formula	C17 H26 O2 S
Calculated formula	C17 H26 O2 S
SMILES	S1[C@H]([C@]2([C@@H]3/C(=C\C)C[C@H]([C@@H]3[C@H]2[C@@H]1C)CC)C(=O)OC)C.S1[C@@H]([C@@]2([C@H]3/C(=C\C)C[C@@H]([C@H]3[C@@H]2[C@H]1C)CC)C(=O)OC)C
Title of publication	Thiocarbonyl Ylide Chemistry Enables a Concise Synthesis of (±)-Hippolachnin A.
Authors of publication	Winter, Nils; Trauner, Dirk
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	34
Pages of publication	11706 - 11709
a	13.4104 ± 0.0004 Å
b	9.3905 ± 0.0003 Å
c	13.447 ± 0.0003 Å
α	90°
β	105.038 ± 0.001°
γ	90°
Cell volume	1635.39 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.047
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0948
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131564.cif
241743	2019-11-25	cif/ Adding structures of 4131563, 4131564 via cif-deposit CGI script.	4131564.cif