Crystallography Open Database

Information card for entry 7119101

7119100 << 7119101 >> 7119102

Preview

Coordinates	7119101.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5
Formula	C21 H17 Br N4 O5 S
Calculated formula	C21 H17 Br N4 O5 S
SMILES	Brc1nc(N2C(=O)N(S(=O)(=O)c3ccccc3N(=O)=O)[C@H](C2)Cc2ccccc2)ccc1
Title of publication	Acid-mediated topological control in a functionalized foldamer
Authors of publication	Knipe, Peter C.; Thompson, Sam; Hamilton, Andrew D.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2016
Journal volume	52
Journal issue	39
Pages of publication	6521 - 6524
a	38.802 ± 0.0011 Å
b	5.04894 ± 0.00013 Å
c	10.781 ± 0.0003 Å
α	90°
β	94.337 ± 0.002°
γ	90°
Cell volume	2106.05 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for all reflections	0.0792
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	0.9493
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	7119100
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211008 (current)	2018-09-15	cif/7/11/91/ Updating bibliography in entries 7119100, 7119101. Marking entry 7119101 as a duplicate of entry 7119100.	7119101.cif
184191	2016-07-04	cif/ Adding structures of 7119101 via cif-deposit CGI script.	7119101.cif