Crystallography Open Database

Information card for entry 4108974

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Structure parameters

Formula	C19 H22 O6
Calculated formula	C19 H22 O6
SMILES	O1[C@@H]2[C@@H](C[C@]34OC(=O)C(=C13)C(=O)[C@@H](C[C@@H](C(=O)C=C[C@@H]4[C@H]2O)C)C)C
Title of publication	Total Synthesis of Abyssomicin C, Atrop-abyssomicin C, and Abyssomicin D: Implications for Natural Origins of Atrop-abyssomicin C
Authors of publication	K. C. Nicolaou; Scott T. Harrison
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	429 - 440
a	20.934 ± 0.004 Å
b	6.895 ± 0.0014 Å
c	12.745 ± 0.003 Å
α	90°
β	93.88 ± 0.03°
γ	90°
Cell volume	1835.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4108974.cif
178835	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 4/10/89.	4108974.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108974.cif
57682	2012-05-18	cif/ Adding structures of 4108974 via cif-deposit CGI script.	4108974.cif