Crystallography Open Database

Information card for entry 7229230

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Structure parameters

Formula	C21 H13 N O4
Calculated formula	C21 H13 N O4
SMILES	o1c2ccccc2c2C=C(CC(=Nc2c1=O)c1occc1)c1occc1
Title of publication	Pseudo three-component approach to coumarin-annulated azepines: synthesis of coumarin[3,4-b]azepines
Authors of publication	Manjappa, Kiran B.; Peng, Yu-Ting; Liou, Teau-Jiuan; Yang, Ding-Yah
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	72
Pages of publication	45269
a	7.7587 ± 0.0004 Å
b	9.5337 ± 0.0005 Å
c	11.8411 ± 0.0005 Å
α	69.6858 ± 0.0015°
β	82.1641 ± 0.0016°
γ	76.8271 ± 0.0016°
Cell volume	798.21 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0472
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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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