Crystallography Open Database

Information card for entry 7160198

Preview

Coordinates	7160198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Br Cl N2 O4
Calculated formula	C15 H12 Br Cl N2 O4
Title of publication	Synthesis of the 5/5-spiroindimicin alkaloids: development of a general synthetic approach and biological investigations.
Authors of publication	Banerjee, Ankush; Brisco, Tiffany A.; Ray, Sneha; Datta, Arani; Zhang, Xiaoyu; Zhang, Zhen; Busse, Alexander A.; Niederstrasser, Hanspeter; Sumida, Krissty; Posner, Bruce A.; Wetzel, Dawn M.; Phillips, Margaret A.; Smith, Myles W.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	48
Pages of publication	9413 - 9425
a	9.1305 ± 0.0003 Å
b	9.5099 ± 0.0003 Å
c	9.6003 ± 0.0004 Å
α	73.634 ± 0.004°
β	81.798 ± 0.003°
γ	72.598 ± 0.003°
Cell volume	761.66 ± 0.05 Å³
Cell temperature	100.02 ± 0.14 K
Ambient diffraction temperature	100.02 ± 0.14 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0237
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297135 (current)	2025-01-06	cif/ Updating files of 7160196, 7160197, 7160198, 7160199 Original log message: Adding full bibliography for 7160196--7160199.cif.	7160198.cif
295709	2024-11-01	cif/ Adding structures of 7160196, 7160197, 7160198, 7160199 via cif-deposit CGI script.	7160198.cif