Crystallography Open Database

Information card for entry 4124260

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Structure parameters

Formula	C29 H38 O8
Calculated formula	C29 H38 O8
SMILES	[C@@H]12CC(=O)O[C@]31C[C@]1(CC[C@@]4([C@@H](C(=O)C=C4[C@@H]1CC[C@H]3C(C)(C)O2)[C@H](C)[C@@H]([C@@H]1C=C(C(=O)O1)C)O)C)O.[C@H]12CC(=O)O[C@@]31C[C@@]1(CC[C@]4([C@H](C(=O)C=C4[C@H]1CC[C@@H]3C(C)(C)O2)[C@@H](C)[C@H]([C@H]1C=C(C(=O)O1)C)O)C)O
Title of publication	Asymmetric Total Synthesis of Propindilactone G.
Authors of publication	You, Lin; Liang, Xin-Ting; Xu, Ling-Min; Wang, Yue-Fan; Zhang, Jia-Jun; Su, Qi; Li, Yuan-He; Zhang, Bo; Yang, Shou-Liang; Chen, Jia-Hua; Yang, Zhen
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	32
Pages of publication	10120 - 10123
a	6.3154 ± 0.001 Å
b	11.6172 ± 0.0016 Å
c	35.175 ± 0.004 Å
α	90°
β	90.05°
γ	90°
Cell volume	2580.7 ± 0.6 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0899
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	4124260.cif
154667	2015-09-06	cif/ Updating files of 4124259, 4124260 Original log message: Adding full bibliography for 4124259--4124260.cif.	4124260.cif
153322	2015-08-11	cif/ Adding structures of 4124260 via cif-deposit CGI script.	4124260.cif