Crystallography Open Database

Information card for entry 1547574

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Structure parameters

Formula	C16 H21 Br
Calculated formula	C16 H21 Br
SMILES	Br[C@H]1CC=C(C)[C@@H](Cc2ccccc2)C1(C)C.Br[C@@H]1CC=C(C)[C@H](Cc2ccccc2)C1(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	19.772 ± 0.002 Å
b	6.1368 ± 0.0007 Å
c	23.6786 ± 0.0019 Å
α	90°
β	94.152 ± 0.008°
γ	90°
Cell volume	2865.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1255
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1547574.cif
201725	2017-10-05	cif/ Adding structures of 1547574 via cif-deposit CGI script.	1547574.cif