Crystallography Open Database

Information card for entry 4028625

Preview

Coordinates	4028625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O6
Calculated formula	C23 H19 N O6
SMILES	O(C(=O)c1n(c(c2c1C(=O)c1cc3ccccc3cc1C2=O)C(=O)OCC)C)CC
Title of publication	The Synthesis of Benzo[f]isoindole-1,3-dicarboxylates via an I2-Induced 1,3-Dipolar Cycloaddition Reaction
Authors of publication	Yu-Jin Li; Huan-Ming Huang; Hua-Qing Dong; Jian-Hong Jia; Liang Han; Qing Ye; Jian-Rong Gao
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9424 - 9430
a	10.2955 ± 0.0019 Å
b	21.256 ± 0.004 Å
c	8.892 ± 0.0017 Å
α	90°
β	91.858 ± 0.005°
γ	90°
Cell volume	1944.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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