Crystallography Open Database

Information card for entry 7132187

Preview

Coordinates	7132187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Br N O3
Calculated formula	C27 H22 Br N O3
SMILES	Brc1cc(/C=C/c2cc[nH+]cc2)ccc1.O=C([O-])C(O)(c1ccccc1)c1ccccc1
Title of publication	Exploiting benzilic acid as a modular template: controlling photoreactivity and solid to liquid transition during photodimerization.
Authors of publication	Ahsan, Mollah Rohan; Singh, Lavanya; Varma, Harshit; Mukherjee, Arijit
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	8.7994 ± 0.0001 Å
b	10.2996 ± 0.0001 Å
c	13.0538 ± 0.0002 Å
α	89.363 ± 0.001°
β	74.703 ± 0.001°
γ	82.831 ± 0.001°
Cell volume	1131.94 ± 0.02 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1158
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
286850 (current)	2023-10-10	cif/ Adding structures of 7132184, 7132185, 7132186, 7132187, 7132188, 7132189, 7132190, 7132191 via cif-deposit CGI script.	7132187.cif