Crystallography Open Database

Information card for entry 4130576

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Structure parameters

Formula	C15 H20 O3
Calculated formula	C15 H20 O3
SMILES	O=C/C=C1/[C@@]2([C@@H](C=C)[C@]([C@]1(O)C)(C(=O)CC2)C)C.O=C/C=C1/[C@]2([C@H](C=C)[C@@]([C@@]1(O)C)(C(=O)CC2)C)C
Title of publication	11-Step Total Synthesis of Pallambins C and D.
Authors of publication	Martinez, Luisruben P.; Umemiya, Shigenobu; Wengryniuk, Sarah E.; Baran, Phil S.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	24
Pages of publication	7536 - 7539
a	7.8751 ± 0.0003 Å
b	13.4021 ± 0.0007 Å
c	13.2598 ± 0.0007 Å
α	90°
β	106.144 ± 0.001°
γ	90°
Cell volume	1344.29 ± 0.11 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	0.0389
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4130576.cif
240976	2019-11-25	cif/ Adding structures of 4130576 via cif-deposit CGI script.	4130576.cif