Crystallography Open Database

Information card for entry 7160553

Preview

Coordinates	7160553.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1'-(4,9-diphenyl-5-(5-phenylisoxazol-3-yl)-2,3-dihydro-1H-cyclopenta[b]naphthalene-2,2-diyl)bis(ethan-1-one)
Formula	C38 H29 N O3
Calculated formula	C38 H29 N O3
Title of publication	Rhodium Catalyzed Sequential Dual C-H Annulation of 3-Arylisoxazoles with 1,6-diynes to Access Fused Naphthalenes
Authors of publication	Kotipalli, Ramesh; Mahipal Reddy, T.; Nanubolu, Jagadeesh Babu; Maddi, Sridhar Reddy
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	6.4891 ± 0.0006 Å
b	15.3488 ± 0.0014 Å
c	16.4646 ± 0.0014 Å
α	96.394 ± 0.003°
β	100.99 ± 0.003°
γ	95.099 ± 0.003°
Cell volume	1589.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
299686 (current)	2025-05-15	cif/ Adding structures of 7160553 via cif-deposit CGI script.	7160553.cif