Crystallography Open Database

Information card for entry 1570585

Preview

Coordinates	1570585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 Cl N2 O3
Calculated formula	C26 H21 Cl N2 O3
SMILES	ClC1=C(N[C@@H]([C@@H](O)c2ccccc2)c2ccccc2)C(=O)c2c(C1=O)cccc2.N#CC
Title of publication	Chemometric sensing of stereoisomeric compound mixtures with a redox-responsive optical probe.
Authors of publication	Formen, Jeffrey S. S. K.; Hassan, Diandra S.; Wolf, Christian
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	4
Pages of publication	1498 - 1504
a	5.8943 ± 0.0005 Å
b	13.4561 ± 0.0011 Å
c	27.524 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2183 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
289404 (current)	2024-02-04	cif/ Updating files of 1570585 Original log message: Adding full bibliography for 1570585.cif.	1570585.cif
288483	2023-12-22	cif/ Adding structures of 1570585 via cif-deposit CGI script.	1570585.cif