Crystallography Open Database

Information card for entry 4107191

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Structure parameters

Formula	C27 H35 N O7
Calculated formula	C27 H35 N O7
SMILES	c1(ccccc1)[C@H]1[C@@H](C)N(C(=O)O1)C(=O)[C@@H](C)[C@H](C(=C\CCOCc1ccc(cc1)OC)\C)O.O
Title of publication	Total Synthesis of the Spirocyclic Imine Marine Toxin (-)-Gymnodimine and an Unnatural C4-Epimer
Authors of publication	Ke Kong; Ziad Moussa; Changsuk Lee; Daniel Romo
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	19844 - 19856
a	6.79 ± 0.002 Å
b	14.525 ± 0.005 Å
c	26.401 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2603.8 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4107191.cif
178817	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/71.	4107191.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107191.cif
54843	2012-04-30	cif/ Adding structures of 4107191 via cif-deposit CGI script.	4107191.cif