Crystallography Open Database

Information card for entry 1551671

Preview

Coordinates	1551671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 N2 O4.5
Calculated formula	C14 H18 N2 O4.5
SMILES	OC(=O)C(=O)[O-].[NH+]1c2c(NC(CC=1C)(C)C)cccc2.O
Title of publication	Crystal Structure of 2,2,4-Trimethyl-2,3-dihydro-1H-1,5-benzodiazepin-5-ium hydrogen oxalate
Authors of publication	FU, Wei-Wei; LI, Ya-Qian; XIE, Zhi-Ping; YU, Jiang-Xi; NIE, Xue
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	43
a	9.2402 ± 0.0006 Å
b	10.0287 ± 0.0007 Å
c	17.7145 ± 0.0012 Å
α	74.77 ± 0.001°
β	86.457 ± 0.001°
γ	70.176 ± 0.001°
Cell volume	1489.36 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0563
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1551671.cif
216282	2019-06-20	cif/ Adding structures of 1551671 via cif-deposit CGI script.	1551671.cif