Crystallography Open Database

Information card for entry 1560137

Preview

Coordinates	1560137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Br Cl3 N2 O4
Calculated formula	C17 H14 Br Cl3 N2 O4
SMILES	Brc1c2nc([nH]c2c(cc1)C=O)c1c(O)cccc1OCOC.ClC(Cl)Cl
Title of publication	Biomimetic hydrogen-bonding cascade for chemical activation: telling a nucleophile from a base.
Authors of publication	Park, Hyunchang; Lee, Dongwhan
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	590 - 598
a	25.8801 ± 0.0005 Å
b	6.9453 ± 0.0001 Å
c	23.8077 ± 0.0004 Å
α	90°
β	116.121 ± 0.002°
γ	90°
Cell volume	3842.25 ± 0.13 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.2007
Weighted residual factors for all reflections included in the refinement	0.2013
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1560137.cif
267078	2021-07-05	cif/ Updating files of 1560136, 1560137, 1560138 Original log message: Adding full bibliography for 1560136--1560138.cif.	1560137.cif
261152	2021-01-23	cif/ Adding structures of 1560136, 1560137, 1560138 via cif-deposit CGI script.	1560137.cif