Crystallography Open Database

Information card for entry 4114122

Preview

Coordinates	4114122.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,15-Dihydroxy-11,24-dioxapentacyclo[7.4.1.1^10,13^,7.4.1.1^23,26^]- triaconta-5,18-diene-3,7,16,20-tetrayne-12,25-dione Dichloromethane Solvate
Formula	C29 H26 Cl2 O6
Calculated formula	C28 H24 O6
SMILES	[C@@H]12[C@@H](C#CC=CC#C[C@H]3[C@H]4OC(=O)[C@@H]([C@@H]([C@@H](C#CC=CC#C[C@@H]([C@H]5OC(=O)[C@@H]1C5)C2)O)C3)C4)O.[C@H]12[C@H](C#CC=CC#C[C@@H]3[C@@H]4OC(=O)[C@H]([C@H]([C@H](C#CC=CC#C[C@H]([C@@H]5OC(=O)[C@H]1C5)C2)O)C3)C4)O
Title of publication	Conformational Control in Activation of an Enediyne
Authors of publication	M. F. Semmelhack; Lingyun Wu; Robert A. Pascal; Douglas M. Ho
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10496 - 10497
a	7.097 ± 0.0004 Å
b	12.8795 ± 0.0008 Å
c	14.9886 ± 0.0009 Å
α	97.534 ± 0.002°
β	96.639 ± 0.003°
γ	100.131 ± 0.003°
Cell volume	1323.47 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0908
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for all reflections	0.1674
Weighted residual factors for significantly intense reflections	0.1528
Goodness-of-fit parameter for all reflections	1.054
Goodness-of-fit parameter for significantly intense reflections	1.228
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114122.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114122.cif
67404	2012-09-25	cif/ Adding structures of 4114122 via cif-deposit CGI script.	4114122.cif