Crystallography Open Database

Information card for entry 1502141

Preview

Coordinates	1502141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Br N O2
Calculated formula	C28 H26 Br N O2
SMILES	Brc1ccc2c([C@H](c3ccccc3)/C=C/c3ccccc3)cn(c2c1)C(=O)OC(C)(C)C
Title of publication	Pd-catalyzed asymmetric allylic alkylation of indoles and pyrroles by chiral alkene-phosphine ligands.
Authors of publication	Cao, Ziping; Liu, Yilin; Liu, Zhaoqun; Feng, Xiangqing; Zhuang, Minyang; Du, Haifeng
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2164 - 2167
a	23.306 ± 0.007 Å
b	5.8518 ± 0.0019 Å
c	17.515 ± 0.006 Å
α	90°
β	91.215 ± 0.005°
γ	90°
Cell volume	2388.2 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
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.	1502141.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502141.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502141.cif
35459	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502141 via cif-deposit CGI script.	1502141.cif