Crystallography Open Database

Information card for entry 1514222

Preview

Coordinates	1514222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H46 O3
Calculated formula	C29 H46 O3
SMILES	CC([C@@H](CC[C@H]([C@H]1CCC(=O)C2=C3[C@]1(C)CC[C@]3(O)[C@@]1([C@@H](C2)C(=C)[C@H](CC1)O)C)C)C)C
Title of publication	New Steroids with a Rearranged Skeleton as (h)P300 Inhibitors from the Sponge Theonella swinhoei.
Authors of publication	Gong, Jun; Sun, Peng; Jiang, Nan; Riccio, Raffaele; Lauro, Gianluigi; Bifulco, Giuseppe; Li, Tie-Jun; Gerwick, William H; Zhang, Wen
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	2224 - 2227
a	26.574 ± 0.0004 Å
b	26.574 ± 0.0004 Å
c	6.5612 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	4012.62 ± 0.11 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2237
Weighted residual factors for all reflections included in the refinement	0.2327
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
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.	1514222.cif
110615	2014-04-19	cif/ Updating files of 1514222 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514222.cif.	1514222.cif
108893	2014-04-04	cif/ Adding structures of 1514222 via cif-deposit CGI script.	1514222.cif