Crystallography Open Database

Information card for entry 4129864

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Structure parameters

Formula	C24 H32 O3
Calculated formula	C24 H32 O3
SMILES	O=C1CC[C@@H]2CC[C@H]3[C@]4(CO[C@@H](O[C@@H]4CC[C@]3([C@@]12C)C)c1ccccc1)C.O=C1CC[C@H]2CC[C@@H]3[C@@]4(CO[C@H](O[C@H]4CC[C@@]3([C@]12C)C)c1ccccc1)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	10.0498 ± 0.0004 Å
b	12.6817 ± 0.0005 Å
c	30.279 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3859 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4129864.cif
240516	2019-11-25	cif/ Adding structures of 4129864 via cif-deposit CGI script.	4129864.cif