Crystallography Open Database

Information card for entry 4030625

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Structure parameters

Formula	C28 H17 Br2 N O3
Calculated formula	C28 H17 Br2 N O3
SMILES	c1(ccc(cc1)c1c(c2cc(ccc2OC(=O)c2ccccc2)Br)nc(c2ccccc2)o1)Br
Title of publication	Chemoselective intramolecular Wittig reactions for the synthesis of oxazoles and benzofurans.
Authors of publication	Fan, Yu-Shiou; Das, Utpal; Hsiao, Ming-Yu; Liu, Meng-Hsien; Lin, Wenwei
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11567 - 11582
a	18.879 ± 0.003 Å
b	13.056 ± 0.002 Å
c	9.5076 ± 0.0016 Å
α	90°
β	93.811 ± 0.011°
γ	90°
Cell volume	2338.3 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1706
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030625.cif
178485	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030625.cif
131246	2015-02-06	cif/ Adding structures of 4030625, 4030626, 4030627, 4030628, 4030629, 4030630, 4030631, 4030632, 4030633, 4030634, 4030635, 4030636, 4030637, 4030638, 4030639, 4030640 via cif-deposit CGI script.	4030625.cif