Crystallography Open Database

Information card for entry 7159252

Preview

Coordinates	7159252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Br N2 O2
Calculated formula	C15 H15 Br N2 O2
SMILES	Brc1ccc(NC(=O)c2[nH]c(C)c(c2C)C(=O)C)cc1
Title of publication	Bimodal structural tuning of pyrrole-2-carboxamide-based transmembrane ion transport systems.
Authors of publication	Roy, Naveen J.; Pujari, Parappa L.; Talukdar, Pinaki
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	16
Pages of publication	3323 - 3329
a	7.588 ± 0.004 Å
b	13.617 ± 0.008 Å
c	14.984 ± 0.009 Å
α	67.863 ± 0.017°
β	80.098 ± 0.017°
γ	77.161 ± 0.016°
Cell volume	1391.6 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.1174
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
283441 (current)	2023-05-05	cif/ Updating files of 7159252, 7159253 Original log message: Adding full bibliography for 7159252--7159253.cif.	7159252.cif
281991	2023-03-23	cif/ Adding structures of 7159252, 7159253 via cif-deposit CGI script.	7159252.cif