Crystallography Open Database

Information card for entry 7134588

Preview

Coordinates	7134588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O2 S
Calculated formula	C25 H21 N O2 S
Title of publication	Lewis acid-catalyzed intramolecular cyclization of 7-alkynylcycloheptatrienes with carbonyls: access to 3,4-disubstituted 2,5-dihydropyrroles
Authors of publication	Huang, Xiang; Yang, Jin-Ming
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	53
Pages of publication	9686 - 9689
a	5.1889 ± 0.0001 Å
b	17.9266 ± 0.0005 Å
c	21.5874 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2008.05 ± 0.09 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 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	0.0508
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
300426 (current)	2025-07-06	cif/ Updating files of 7134588, 7134589 Original log message: Adding full bibliography for 7134588--7134589.cif.	7134588.cif
299814	2025-05-27	cif/ Adding structures of 7134588, 7134589 via cif-deposit CGI script.	7134588.cif