Crystallography Open Database

Information card for entry 1504003

Preview

Coordinates	1504003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Br O3
Calculated formula	C17 H19 Br O3
SMILES	Brc1ccc(cc1)[C@@H]1CC=CC(=O)[C@H]1C(=O)OC(C)(C)C
Title of publication	Asymmetric tandem Michael addition-Wittig reaction to cyclohexenone annulation.
Authors of publication	Liu, Yan-kai; Ma, Chao; Jiang, Kun; Liu, Tian-Yu; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2848 - 2851
a	9.5718 ± 0.0014 Å
b	12.1385 ± 0.0018 Å
c	14.436 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1677.3 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0322
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0343
Weighted residual factors for all reflections included in the refinement	0.0352
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504003.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504003.cif
39259	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504003 via cif-deposit CGI script.	1504003.cif