Crystallography Open Database

Information card for entry 2023516

2023515 << 2023516 >> 2023517

Preview

Coordinates	2023516.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4<i>H</i>-4,6a-epoxybenzo[<i>b</i>]naphtho[1,8-<i>de</i>]azepine-5,6-dicarboxylate
Formula	C29 H22 F3 N O7 S
Calculated formula	C29 H22 F3 N O7 S
Title of publication	Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4H-4,6a-epoxybenzo[b]naphtho[1,8-de]azepine-5,6-dicarboxylate
Authors of publication	Burkin, Gleb M.; Annadurdyyeva, Selbi; Kutasevich, Alexandra G.; Guliyeva, Narmina A.; Hasanov, Khudayar I.; Akkurt, Mehmet; Manahelohe, Gizachew Mulugeta
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	7.6375 ± 0.0005 Å
b	11.0324 ± 0.0006 Å
c	30.2019 ± 0.0008 Å
α	90°
β	93.983 ± 0.001°
γ	90°
Cell volume	2538.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0386
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
299808 (current)	2025-05-24	cif/ Adding structures of 2023516 via cif-deposit CGI script.	2023516.cif