Crystallography Open Database

Information card for entry 1518468

Preview

Coordinates	1518468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 O7 S
Calculated formula	C19 H24 O7 S
SMILES	S(=O)(=O)(O[C@@H]1CC[C@H]2C(=O)O[C@]3(c4c(OC)ccc(OC)c4C[C@]13C)C2)C.S(=O)(=O)(O[C@H]1CC[C@@H]2C(=O)O[C@@]3(c4c(OC)ccc(OC)c4C[C@@]13C)C2)C
Title of publication	Total synthesis of clavilactone B: a radical cyclization-fragmentation strategy.
Authors of publication	Suizu, Hiroshi; Shigeoka, Daisuke; Aoyama, Hiroshi; Yoshimitsu, Takehiko
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	126 - 129
a	16.194 ± 0.003 Å
b	6.597 ± 0.0012 Å
c	18.175 ± 0.004 Å
α	90°
β	102.603 ± 0.002°
γ	90°
Cell volume	1894.9 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	0.632
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
296814 (current)	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	1518468.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518468.cif
130827	2015-02-04	cif/ Updating files of 1518467, 1518468 Original log message: Adding full bibliography for 1518467--1518468.cif.	1518468.cif
128993	2014-12-21	cif/ Adding structures of 1518468 via cif-deposit CGI script.	1518468.cif