Crystallography Open Database

Information card for entry 2243541

Preview

Coordinates	2243541.cif
Structure factors	2243541.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(16<i>Z</i>,19<i>E</i>)-18-Oxo-<i>N</i>-(pyridin-2-yl)-6,7,9,10-tetrahydro-18<i>H</i>-dibenzo[<i>h</i>,<i>o</i>][1,4,7]trioxacyclohexadecine-17-carboxamide
Formula	C27 H24 N2 O5
Calculated formula	C27 H24 N2 O5
SMILES	N(C(=O)/C1=C\c2c(OCCOCCOc3ccccc3/C=C/C1=O)cccc2)c1ncccc1
Title of publication	Synthesis by deamination reaction and crystal structure at 120K of (16<i>Z</i>,19<i>E</i>)-18-oxo-<i>N</i>-(pyridin-2-yl)-6,7,9,10-tetrahydro-18<i>H</i>-dibenzo[<i>h</i>,<i>o</i>][1,4,7]trioxacyclohexadecine-17-carboxamide
Authors of publication	Wodajo, Ayalew T.; Tran, Thi Thanh Van; Truong, Hong Hieu; Tskhovrebov, Alexander G.; Le, The Duan; Khrustalev, Victor N.; Le, Tuan Anh
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	9
Pages of publication	1454 - 1457
a	17.021 ± 0.006 Å
b	16.519 ± 0.005 Å
c	8.079 ± 0.003 Å
α	90°
β	97.552 ± 0.008°
γ	90°
Cell volume	2251.9 ± 1.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.1351
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1326
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
255342 (current)	2020-08-15	cif/ hkl/ Adding structures of 2243541 via cif-deposit CGI script.	2243541.cif 2243541.hkl