Crystallography Open Database

Information card for entry 7134589

Preview

Coordinates	7134589.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O3 S
Calculated formula	C25 H23 N O3 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	13.6274 ± 0.0004 Å
b	13.9439 ± 0.0004 Å
c	22.4596 ± 0.0007 Å
α	90°
β	99.933 ± 0.001°
γ	90°
Cell volume	4203.8 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0556
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	1.54178 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.	7134589.cif
299814	2025-05-27	cif/ Adding structures of 7134588, 7134589 via cif-deposit CGI script.	7134589.cif