Crystallography Open Database

Information card for entry 4037301

Preview

Coordinates	4037301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 O4
Calculated formula	C24 H22 O4
SMILES	O(Cc1ccccc1)c1c(c(C(=O)c2ccccc2)ccc1OC)CC(=O)C
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	11.5472 ± 0.0005 Å
b	9.5808 ± 0.0003 Å
c	17.8875 ± 0.0007 Å
α	90°
β	95.831 ± 0.002°
γ	90°
Cell volume	1968.68 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0882
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1806
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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