Crystallography Open Database

Information card for entry 1506057

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Structure parameters

Formula	C27 H34 Br N O3
Calculated formula	C27 H34 Br N O3
SMILES	Brc1ccc([C@@H](O)[C@H](/C=C(\OC(=O)N(C(C)C)C(C)C)C=C(C)C)c2ccccc2)cc1
Title of publication	Asymmetric gamma-deprotonation and homoaldol reaction of 1,3-dien-2-yl carbamates: stereo- and regiochemistry.
Authors of publication	Chedid, Roland Bou; Fröhlich, Roland; Hoppe, Dieter
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	14
Pages of publication	3061 - 3064
a	9.914 ± 0.001 Å
b	14.093 ± 0.001 Å
c	38.171 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5333.2 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0512
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1277
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1506057.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.	1506057.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506057.cif
47961	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506057 via cif-deposit CGI script.	1506057.cif