Crystallography Open Database

Information card for entry 1547572

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Structure parameters

Formula	C17 H23 Br O
Calculated formula	C17 H23 Br O
SMILES	Br[C@H]1CC[C@@]2(Oc3ccccc3CC[C@H]2C1(C)C)C
Title of publication	Chemodivergent, Tunable, and Selective Iodine(III)-Mediated Bromo-Functionalizations of Polyprenoids.
Authors of publication	Grayfer, Tatyana D.; Retailleau, Pascal; Dodd, Robert H.; Dubois, Joëlle; Cariou, Kevin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4766 - 4769
a	7.4193 ± 0.001 Å
b	12.1143 ± 0.0013 Å
c	17.167 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1543 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1005
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
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
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.	1547572.cif
201723	2017-10-05	cif/ Adding structures of 1547572 via cif-deposit CGI script.	1547572.cif