Crystallography Open Database

Information card for entry 1543502

Preview

Structure parameters

Formula	C12 H11 Br O4
Calculated formula	C12 H11 Br O4
SMILES	Brc1ccc(cc1)C(=O)O[C@@H]1C(=O)O[C@@H](C1)C
Title of publication	Correction to Enantioselective Total Synthesis of (+)-Amphirionin-4.
Authors of publication	Ghosh, Arun K.; Nyalapatla, Prasanth R.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	3509
a	4.435 ± 0.0002 Å
b	5.4251 ± 0.0003 Å
c	48.735 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1172.58 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0721
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543502.cif
184984	2016-08-05	cif/ Updating files of 1543502 Original log message: Adding full bibliography for 1543502.cif.	1543502.cif
183836	2016-06-23	cif/ Adding structures of 1543502 via cif-deposit CGI script.	1543502.cif