Crystallography Open Database

Information card for entry 1506203

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Structure parameters

Formula	C13 H14 Br N O
Calculated formula	C13 H14 Br N O
SMILES	Brc1ccc([C@@H](OCCC#N)CC=C)cc1
Title of publication	Synthesis and PKC binding of a new class of a-ring diversifiable bryostatin analogues utilizing a double asymmetric hydrogenation and cross-coupling strategy.
Authors of publication	Wender, Paul A.; Horan, Joshua C.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4581 - 4584
a	5.5389 ± 0.0005 Å
b	8.4692 ± 0.0008 Å
c	27.111 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1271.8 ± 0.2 Å³
Cell temperature	138 K
Ambient diffraction temperature	138 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	0.0299
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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.	1506203.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.	1506203.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506203.cif
48086	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506203 via cif-deposit CGI script.	1506203.cif