Crystallography Open Database

Information card for entry 4108975

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Structure parameters

Formula	C43 H53 Cl2 O10 S4
Calculated formula	C43 H53 Cl2 O10 S4
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	19.187 ± 0.004 Å
b	9.2491 ± 0.0018 Å
c	12.923 ± 0.003 Å
α	90°
β	101.35 ± 0.03°
γ	90°
Cell volume	2248.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0557
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	4108975.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4108975.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108975.cif
57684	2012-05-18	cif/ Adding structures of 4108975 via cif-deposit CGI script.	4108975.cif