Crystallography Open Database

Information card for entry 4117319

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Structure parameters

Formula	C27 H36 N2 O12
Calculated formula	C27 H36 N2 O12
SMILES	O1[C@@]2(O[C@@H]3[C@H]1[C@@H](O[C@@H]1[C@@H]3O[C@H](CC1)CC(=O)OC)[C@H]2OC(=O)Nc1ccc(N(=O)=O)cc1)CC(=O)CCCCC.O
Title of publication	Total Synthesis of Halichondrin C
Authors of publication	Akihiko Yamamoto; Atsushi Ueda; Paul Brémond; Paolo S. Tiseni; Yoshito Kishi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	893 - 896
a	5.6703 ± 0.0004 Å
b	20.4999 ± 0.0013 Å
c	23.5934 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2742.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0562
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117319.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4117319.cif
74389	2013-02-26	cif/ Adding structures of 4117319 via cif-deposit CGI script.	4117319.cif