Crystallography Open Database

Information card for entry 2242039

2242038 << 2242039 >> 2242040

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Structure parameters

Chemical name	4,10-Dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine
Formula	C17 H17 N O4
Calculated formula	C17 H17 N O4
SMILES	CN1[C@H]2c3c(O[C@@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC.CN1[C@@H]2c3c(O[C@H]1c1c(O2)c(ccc1)OC)c(ccc3)OC
Title of publication	Crystal structure of 4,10-dimethoxy-13-methyl-6<i>H</i>,12<i>H</i>-6,12-epiminodibenzo[<i>b</i>,<i>f</i>][1,5]dioxocine
Authors of publication	Kasyanova, Katerina V.; Kokozay, Vladimir N.; Buvaylo, Elena A.; Vassilyeva, Olga Yu.; Skelton, Brian W.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	3
Pages of publication	410 - 412
a	6.9956 ± 0.0005 Å
b	8.8589 ± 0.0006 Å
c	12.0938 ± 0.0009 Å
α	93.98 ± 0.006°
β	106.603 ± 0.007°
γ	102.133 ± 0.006°
Cell volume	695.46 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
192754 (current)	2017-03-02	cif/ hkl/ Adding structures of 2242039 via cif-deposit CGI script.	2242039.cif 2242039.hkl