Crystallography Open Database

Information card for entry 2242207

Preview

Coordinates	2242207.cif
Structure factors	2242207.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	9-Methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate
Formula	C17 H19 N3 O5
Calculated formula	C17 H19 N3 O5
SMILES	O=C1C2C(=O)NC(=O)C(C(=O)N1)C2(c1ccccc1)C.O=CN(C)C
Title of publication	Crystal structures and supramolecular features of 9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone, 3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetraone and 9-methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate
Authors of publication	Vatsadze, Sergey Z.; Manaenkova, Marina A.; Vasilev, Evgeny V.; Venskovsky, Nikolai U.; Khrustalev, Victor N.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	1097 - 1101
a	7.7876 ± 0.0005 Å
b	19.4656 ± 0.0012 Å
c	21.7879 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3302.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
199173 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242205, 2242206, 2242207 via cif-deposit CGI script.	2242207.cif 2242207.hkl