Crystallography Open Database

Information card for entry 4124344

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Structure parameters

Formula	C29 H21 Br F6 O2
Calculated formula	C29 H21 Br F6 O2
SMILES	Brc1ccc(C(=O)O[C@H](C[C@@H]2[C@H](c3ccc4ccccc4c3)C2)C)cc1.c1(c(c(c(c(c1F)F)F)F)F)F
Title of publication	Stereospecific Intramolecular Reductive Cross-Electrophile Coupling Reactions for Cyclopropane Synthesis.
Authors of publication	Tollefson, Emily J.; Erickson, Lucas W.; Jarvo, Elizabeth R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	31
Pages of publication	9760 - 9763
a	7.4814 ± 0.0005 Å
b	6.0033 ± 0.0004 Å
c	27.9363 ± 0.0018 Å
α	90°
β	97.0064 ± 0.0008°
γ	90°
Cell volume	1245.34 ± 0.14 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4124344.cif
154246	2015-09-04	cif/ Adding structures of 4124344 via cif-deposit CGI script.	4124344.cif