Crystallography Open Database

Information card for entry 1571634

Preview

Coordinates	1571634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H24 F N O3 S
Calculated formula	C30 H24 F N O3 S
SMILES	S(=O)(=O)(C1=C(NC(=O)[C@@H]([C@H]1c1ccccc1)c1ccccc1)c1ccc(F)cc1)c1ccc(cc1)C
Title of publication	α-Phenylthioaldehydes for the effective generation of acyl azolium and azolium enolate intermediates.
Authors of publication	Ewing, Paul M. D. A.; Majhi, Pankaj Kumar; Prentice, Callum; Young, Claire M.; van Rees, Karlotta; Arnold, Polly L.; Zysman-Colman, Eli; Smith, Andrew D.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	24
Pages of publication	9369 - 9375
a	7.4071 ± 0.0001 Å
b	15.896 ± 0.0001 Å
c	21.0437 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2477.75 ± 0.04 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
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	0.0458
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
292852 (current)	2024-07-05	cif/ Updating files of 1571634 Original log message: Adding full bibliography for 1571634.cif.	1571634.cif
291848	2024-05-15	cif/ Adding structures of 1571634 via cif-deposit CGI script.	1571634.cif