Crystallography Open Database

Information card for entry 1506929

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Structure parameters

Formula	C23 H32 O4
Calculated formula	C23 H32 O4
SMILES	O[C@@]12[C@@](CC[C@@]3([C@H]1C(=O)CC3)C)([C@@H](OCc1ccc(OC)cc1)CCC2)C
Title of publication	Synthetic studies on cyathins: enantioselective total synthesis of (+)-allocyathin B2.
Authors of publication	Takano, Masashi; Umino, Akinori; Nakada, Masahisa
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	26
Pages of publication	4897 - 4900
a	8.729 ± 0.008 Å
b	11.35 ± 0.01 Å
c	20.09 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1990 ± 3 Å³
Cell temperature	93.1 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506929.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506929.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506929.cif
51551	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506929 via cif-deposit CGI script.	1506929.cif