Crystallography Open Database

Information card for entry 1518466

Preview

Coordinates	1518466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H26.52 O7
Calculated formula	C24.5 H26.518 O7
Title of publication	A biomimetic strategy to access the silybins: total synthesis of (-)-isosilybin a.
Authors of publication	McDonald, Benjamin R.; Nibbs, Antoinette E.; Scheidt, Karl A.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	98 - 101
a	43.491 ± 0.004 Å
b	5.5109 ± 0.0005 Å
c	18.3225 ± 0.0015 Å
α	90°
β	95.331 ± 0.007°
γ	90°
Cell volume	4372.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.09 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	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.	1518466.cif
130824	2015-02-04	cif/ Updating files of 1518466 Original log message: Adding full bibliography for 1518466.cif.	1518466.cif
128991	2014-12-21	cif/ Adding structures of 1518466 via cif-deposit CGI script.	1518466.cif