Crystallography Open Database

Information card for entry 4033227

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Structure parameters

Formula	C31 H39 N3 O10
Calculated formula	C31 H39 N3 O10
SMILES	O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)C[C@]12NC(=O)[C@@]3(N(C2=O)CCC3)[C@@H]([C@H]1C(=O)OC)C(=O)OC.O=C(OCC)C.O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)C[C@@]12NC(=O)[C@]3(N(C2=O)CCC3)[C@H]([C@@H]1C(=O)OC)C(=O)OC.O=C(OCC)C
Title of publication	Further Investigation of the Intermolecular Diels-Alder Cycloaddition for the Synthesis of Bicyclo[2.2.2]diazaoctane Alkaloids.
Authors of publication	Perkins, Jonathan C.; Wang, Xiye; Pike, Robert D.; Scheerer, Jonathan R.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13656 - 13662
a	11.4375 ± 0.0003 Å
b	13.0457 ± 0.0003 Å
c	21.164 ± 0.0005 Å
α	90°
β	102.68 ± 0.001°
γ	90°
Cell volume	3080.87 ± 0.13 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	0.0537
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033227.cif
204810	2018-01-06	cif/ Updating files of 4033227 Original log message: Adding full bibliography for 4033227.cif.	4033227.cif
203740	2017-11-29	cif/ Adding structures of 4033227 via cif-deposit CGI script.	4033227.cif