Crystallography Open Database

Information card for entry 4128304

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Structure parameters

Formula	C22 H26 N2 O6
Calculated formula	C22 H26 N2 O6
SMILES	N12C(=O)[C@H]3N([C@H]4C(=CCC[C@@H]4OC(=O)C)C3)C(=O)[C@@H]1CC1=CCC[C@H](OC(=O)C)[C@@H]21
Title of publication	Efficient and Divergent Total Synthesis of (-)-Epicoccin G and (-)-Rostratin A Enabled by Double C(sp<sup>3</sup>)-H Activation.
Authors of publication	Thesmar, Pierre; Baudoin, Olivier
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	40
Pages of publication	15779 - 15783
a	9.48 ± 0.0006 Å
b	9.5062 ± 0.0006 Å
c	13.0768 ± 0.0008 Å
α	79.7133 ± 0.0018°
β	87.5882 ± 0.0017°
γ	60.4663 ± 0.0016°
Cell volume	1007.41 ± 0.11 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for all reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0318
Weighted residual factors for all reflections included in the refinement	0.0317
Goodness-of-fit parameter for all reflections included in the refinement	1.1119
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
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.	4128304.cif
221427	2019-11-03	cif/ Adding structures of 4128304 via cif-deposit CGI script.	4128304.cif