Crystallography Open Database

Information card for entry 4024123

Preview

Coordinates	4024123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 O8 S4
Calculated formula	C36 H32 O8 S4
SMILES	S(=O)(=O)(C1(S(=O)(=O)c2ccccc2)C[C@H]2C(=CC=C3CC(S(=O)(=O)c4ccccc4)(S(=O)(=O)c4ccccc4)C[C@H]23)C1)c1ccccc1
Title of publication	Enantioselective Intramolecular [2 + 2 + 2] Cycloaddition of Enediynes for the Synthesis of Chiral Cyclohexa-1,3-dienes
Authors of publication	Takanori Shibata; Hiroshi Kurokawa; Kazumasa Kanda
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	6521 - 6525
a	12.432 ± 0.0002 Å
b	16.2601 ± 0.0003 Å
c	17.7369 ± 0.0003 Å
α	74.3751 ± 0.0009°
β	83.9217 ± 0.0009°
γ	74.2005 ± 0.0008°
Cell volume	3320.44 ± 0.1 Å³
Cell temperature	173.1 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	6.39
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024123.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024123.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024123.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024123.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	4024123.cif