Crystallography Open Database

Information card for entry 4026995

Preview

Structure parameters

Formula	C21 H16 Br N O5
Calculated formula	C21 H16 Br N O5
SMILES	c1(cc(c(c(c1)C(=O)O)N(c1ccccc1)c1c(cccc1)OC)C(=O)O)Br
Title of publication	Apical Functionalization of Chiral Heterohelicenes
Authors of publication	Sravan K. Surampudi; G. Nagarjuna; Daiki Okamoto; Piyali D. Chaudhuri; D. Venkataraman
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2074 - 2079
a	8.7822 ± 0.0002 Å
b	10.8031 ± 0.0002 Å
c	10.989 ± 0.0002 Å
α	85.777 ± 0.001°
β	82.92 ± 0.001°
γ	82.235 ± 0.001°
Cell volume	1023.42 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0551
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026995.html