Crystallography Open Database

Information card for entry 1568272

Preview

Coordinates	1568272.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1R,2S,3R)-2-methyl-3-(1-methyl-1H-indol-5-yl)-2-phenylcyclopropyl 3,5-dibromobenzoate
Formula	C26 H21 Br2 N O2
Calculated formula	C26 H21 Br2 N O2
Title of publication	Enantioselective Suzuki cross-coupling of 1,2-diboryl cyclopropanes.
Authors of publication	Teresa, Javier; Velado, Marina; Fernández de la Pradilla, Roberto; Viso, Alma; Lozano, Blanca; Tortosa, Mariola
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	6
Pages of publication	1575 - 1581
a	8.6562 ± 0.0007 Å
b	23.5435 ± 0.0018 Å
c	11.2698 ± 0.0009 Å
α	90°
β	97.609 ± 0.004°
γ	90°
Cell volume	2276.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0497
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
283162 (current)	2023-05-05	cif/ Updating files of 1568272 Original log message: Adding full bibliography for 1568272.cif.	1568272.cif
280337	2023-01-14	cif/ Adding structures of 1568272 via cif-deposit CGI script.	1568272.cif