Crystallography Open Database

Information card for entry 4037787

Preview

Structure parameters

Formula	C28 H24 F3 N O3 S
Calculated formula	C28 H24 F3 N O3 S
SMILES	S(=O)(=O)(N1Cc2cc3c(OC)cccc3c(c2CC1)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C
Title of publication	Regioselective Synthesis of Benzo-fused Tetrahydroisoquinoline-based Biaryls through a Tandem One-pot Halogenation of p-Benzynes from Enediynes and Suzuki-Miyaura Coupling.
Authors of publication	Das, Eshani; Basak, Amit
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	12.383 ± 0.002 Å
b	12.964 ± 0.003 Å
c	56.938 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	9140 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2018
Residual factor for significantly intense reflections	0.1029
Weighted residual factors for significantly intense reflections	0.2018
Weighted residual factors for all reflections included in the refinement	0.2505
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037787.cif
246709	2020-01-11	cif/ Adding structures of 4037787 via cif-deposit CGI script.	4037787.cif