Crystallography Open Database

Information card for entry 1507958

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Structure parameters

Formula	C33 H47 Br O8 Si
Calculated formula	C33 H47 Br O8 Si
SMILES	Br[C@H]1[C@]2(O)C(=O)[C@H](C[C@H]2[C@]23O[C@]1(C[C@H]2[C@@H](OCc1ccccc1)[C@H]1OC(O[C@@H]1[C@H]3C=O)(C)C)CO[Si](C)(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	10.5239 ± 0.0011 Å
b	14.5191 ± 0.0015 Å
c	22.649 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3460.7 ± 0.6 Å³
Cell temperature	171 K
Ambient diffraction temperature	171 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	1507958.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.	1507958.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507958.cif
62504	2012-07-09	cif/ Adding structures of 1507958 via cif-deposit CGI script.	1507958.cif