Crystallography Open Database

Information card for entry 2023511

2023510 << 2023511 >> 2023512

Preview

Coordinates	2023511.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1',4'-Diphenyl-1a,1',4',4'',5'',9b-hexahydro-2''<i>H</i>-dispiro[cyclopropa[l]phenanthrene-1,2'-[1,4]epoxynaphthalene-3',3''-thiophene]
Formula	C39 H30 O S
Calculated formula	C39 H30 O S
SMILES	S1CC[C@@]2([C@]3([C@H]4c5ccccc5c5ccccc5[C@@H]34)[C@@]3(O[C@]2(c2c3cccc2)c2ccccc2)c2ccccc2)C1.S1CC[C@]2([C@@]3([C@@H]4c5ccccc5c5ccccc5[C@H]34)[C@]3(O[C@@]2(c2c3cccc2)c2ccccc2)c2ccccc2)C1
Title of publication	Synthesis and structure of 1′,4′-diphenyl-1a,1′,4′,4′′,5′′,9b-hexahydro-2′′H-dispiro[cyclopropa[l]phenanthrene-1,2′-[1,4]epoxynaphthalene-3′,3′′-thiophene]
Authors of publication	Wen, Yuewei; Thamattoor, Dasan M.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	10.2352 ± 0.0014 Å
b	14.3939 ± 0.0014 Å
c	19.12 ± 0.003 Å
α	90°
β	98.121 ± 0.012°
γ	90°
Cell volume	2788.6 ± 0.6 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
299655 (current)	2025-05-14	cif/ Adding structures of 2023511 via cif-deposit CGI script.	2023511.cif