Crystallography Open Database

Information card for entry 2243408

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Structure parameters

Chemical name	Dimethyl 5-(4-ethylphenyl)-4-[(4-ethylphenyl)ethynyl]-6,11-diphenyl-1,3,6,11-tetrahydro-2<i>H</i>-6,11-epoxycyclopenta[<i>a</i>]anthracene-2,2-dicarboxylate
Formula	C51 H42 O5
Calculated formula	C51 H42 O5
Title of publication	Crystal structure of dimethyl 5-(4-ethylphenyl)-4-[(4-ethylphenyl)ethynyl]-6,11-diphenyl-1,3,6,11-tetrahydro-2<i>H</i>-6,11-epoxycyclopenta[<i>a</i>]anthracene-2,2-dicarboxylate
Authors of publication	Meng, Xiang-Zhen; Cheng, Dong
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	954 - 957
a	11.3654 ± 0.001 Å
b	14.243 ± 0.0012 Å
c	25.168 ± 0.002 Å
α	90°
β	91.207 ± 0.001°
γ	90°
Cell volume	4073.2 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
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	0.0741
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243408.cif 2243408.hkl
252478	2020-05-30	cif/ hkl/ Adding structures of 2243408 via cif-deposit CGI script.	2243408.cif 2243408.hkl