Crystallography Open Database

Information card for entry 4129863

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Structure parameters

Formula	C17 H26 O3
Calculated formula	C17 H26 O3
SMILES	O[C@H]1CC[C@]2([C@H]([C@@]1(C=O)C)CC[C@H]1CCC(=O)[C@]21C)C.O[C@@H]1CC[C@@]2([C@@H]([C@]1(C=O)C)CC[C@@H]1CCC(=O)[C@@]21C)C
Title of publication	A Concise Approach to Paxilline Indole Diterpenes.
Authors of publication	George, David T.; Kuenstner, Eric J.; Pronin, Sergey V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15410 - 15413
a	10.5923 ± 0.0006 Å
b	11.5633 ± 0.0006 Å
c	12.5018 ± 0.0007 Å
α	90°
β	98.1413 ± 0.0007°
γ	90°
Cell volume	1515.81 ± 0.14 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0632
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4129863.cif
240515	2019-11-25	cif/ Adding structures of 4129863 via cif-deposit CGI script.	4129863.cif