Crystallography Open Database

Information card for entry 1512101

Preview

Coordinates	1512101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O4
Calculated formula	C22 H22 N2 O4
SMILES	o1c2cc(N(C)C)ccc2c(NC(c2ccccc2)C(=O)C)c(c1=O)C(=O)C
Title of publication	Synthesis of coumarin/pyrrole-fused heterocycles and their photochemical and redox-switching properties.
Authors of publication	Lin, Chi-Hui; Yang, Ding-Yah
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2802 - 2805
a	7.3464 ± 0.0006 Å
b	10.8853 ± 0.001 Å
c	12.7617 ± 0.0008 Å
α	75.437 ± 0.007°
β	80.472 ± 0.006°
γ	76.649 ± 0.008°
Cell volume	954.76 ± 0.14 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0949
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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