Crystallography Open Database

Information card for entry 1507957

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Structure parameters

Formula	C33 H47 Br O6 Si
Calculated formula	C33 H47 Br O6 Si
SMILES	Br[C@H]1C(=O)[C@@H](CC=C)[C@]23O[C@]1(C[C@H]2[C@@H](OCc1ccccc1)[C@H]1OC(O[C@@H]1[C@H]3C=C)(C)C)CO[Si](C)(C)C(C)(C)C
Title of publication	Gateway synthesis of daphnane congeners and their protein kinase C affinities and cell-growth activities.
Authors of publication	Wender, Paul A.; Buschmann, Nicole; Cardin, Nathan B.; Jones, Lisa R.; Kan, Cindy; Kee, Jung-Min; Kowalski, John A.; Longcore, Kate E.
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	8
Pages of publication	615 - 619
a	10.018 ± 0.0003 Å
b	10.018 ± 0.0003 Å
c	66.931 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6717.2 ± 0.5 Å³
Cell temperature	142 K
Ambient diffraction temperature	142 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
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.	1507957.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.	1507957.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507957.cif
62503	2012-07-09	cif/ Adding structures of 1507957 via cif-deposit CGI script.	1507957.cif