Crystallography Open Database

Information card for entry 1502497

Preview

Coordinates	1502497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H42 O8
Calculated formula	C41 H42 O8
SMILES	O[C@@]12[C@H]([C@H](c3ccc(OC)cc3)c3c2cc(OC)cc3OC)c2cc(OC)cc(OC)c2[C@]1(O)c1ccc(OC)cc1.Cc1ccccc1.O[C@]12[C@@H]([C@@H](c3ccc(OC)cc3)c3c2cc(OC)cc3OC)c2cc(OC)cc(OC)c2[C@@]1(O)c1ccc(OC)cc1.Cc1ccccc1
Title of publication	Structural revision and total synthesis of caraphenol B and C.
Authors of publication	Snyder, Scott A.; Brill, Zachary G.
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	20
Pages of publication	5524 - 5527
a	13.7829 ± 0.0011 Å
b	12.6372 ± 0.001 Å
c	19.3995 ± 0.0016 Å
α	90°
β	91.496 ± 0.001°
γ	90°
Cell volume	3377.8 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.1994
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
176729 (current)	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.	1502497.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502497.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502497.cif
35791	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502497 via cif-deposit CGI script.	1502497.cif