Crystallography Open Database

Information card for entry 4128953

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Structure parameters

Formula	C12 H8 Br I O4
Calculated formula	C12 H8 Br I O4
SMILES	IC1=C[C@H]2C(=CC(=O)[C@]3(OC=O)[C@H]2C(=O)C[C@H]13)Br.IC1=C[C@@H]2C(=CC(=O)[C@@]3(OC=O)[C@@H]2C(=O)C[C@@H]13)Br
Title of publication	The Total Synthesis of Chalcitrin.
Authors of publication	Yang, Ming; Yin, Fangjie; Fujino, Haruka; Snyder, Scott A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	11
Pages of publication	4515 - 4520
a	12.0937 ± 0.0004 Å
b	11.9771 ± 0.0004 Å
c	8.4124 ± 0.0003 Å
α	90°
β	91.644 ± 0.001°
γ	90°
Cell volume	1218.01 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0262
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0466
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4128953.cif
221985	2019-11-03	cif/ Adding structures of 4128953 via cif-deposit CGI script.	4128953.cif