Crystallography Open Database

Information card for entry 1503085

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Structure parameters

Formula	C16 H13 Br O2
Calculated formula	C16 H13 Br O2
SMILES	Br/C=C(OC(=O)C)/c1ccc(c2ccccc2)cc1
Title of publication	Silver-catalyzed difunctionalization of terminal alkynes: highly regio- and stereoselective synthesis of (Z)-beta-haloenol acetates.
Authors of publication	Chen, Zhengwang; Li, Jinghao; Jiang, Huanfeng; Zhu, Shifa; Li, Yibiao; Qi, Chaorong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	14
Pages of publication	3262 - 3265
a	9.977 ± 0.002 Å
b	5.5033 ± 0.0011 Å
c	13.198 ± 0.003 Å
α	90°
β	108.25 ± 0.03°
γ	90°
Cell volume	688.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1777
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1643
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503085.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.	1503085.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503085.cif
37000	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503085 via cif-deposit CGI script.	1503085.cif