Crystallography Open Database

Information card for entry 2241648

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Structure parameters

Chemical name	26-(4-Methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
Formula	C30 H29 N O4
Calculated formula	C30 H29 N O4
SMILES	O1CCOCCOCCOc2c(c3cc(cc(c4c1cccc4)n3)c1ccc(cc1)C)cccc2
Title of publication	Crystal structure of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
Authors of publication	Tran, T. Thanh Van; Anh, Le Tuan; Nguyen, Hung Huy; Truong, Hong Hieu; Soldatenkov, Anatoly T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	5
Pages of publication	663 - 666
a	10.0819 ± 0.0004 Å
b	10.4531 ± 0.0004 Å
c	23.6016 ± 0.0009 Å
α	90°
β	100.607 ± 0.001°
γ	90°
Cell volume	2444.8 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0539
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
182042 (current)	2016-04-13	cif/ hkl/ Adding structures of 2241648 via cif-deposit CGI script.	2241648.cif 2241648.hkl