Crystallography Open Database

Information card for entry 4037299

Preview

Coordinates	4037299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O3
Calculated formula	C12 H14 N2 O3
SMILES	c1(=O)c2c(cc(C)n1N)c(c(cc2)OC)OC
Title of publication	Synthesis of Substituted 2,3-Benzodiazepines.
Authors of publication	Chan, Chieh-Kai; Tsai, Yu-Lin; Chan, Yi-Ling; Chang, Meng-Yang
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	20
Pages of publication	9836 - 9847
a	15.2093 ± 0.0009 Å
b	4.0297 ± 0.0002 Å
c	18.2902 ± 0.0011 Å
α	90°
β	90.067 ± 0.003°
γ	90°
Cell volume	1120.99 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0662
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1559
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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