Crystallography Open Database

Information card for entry 4033952

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Structure parameters

Formula	C31 H30 Br N O9
Calculated formula	C31 H30 Br N O9
SMILES	Brc1c(/N=C([C@]2([C@H]3C(=C(Oc4c3c(C=C2C(=O)OC)ccc4)C(=O)OC)C(=O)OC)C(=O)OC)\CCCC)cccc1.Brc1c(/N=C([C@@]2([C@@H]3C(=C(Oc4c3c(C=C2C(=O)OC)ccc4)C(=O)OC)C(=O)OC)C(=O)OC)\CCCC)cccc1
Title of publication	Unusual Reactivity of Isoquinolinones Generated by Silver-Catalyzed Cycloisomerizations of Imines Derived from ortho-Alkynylsalicylaldehydes.
Authors of publication	Fernández, Patricia; Valdés, Carlos; Fañanás, Francisco J; Rodríguez, Félix
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	6
Pages of publication	3184 - 3191
a	10.3778 ± 0.0006 Å
b	11.0907 ± 0.0005 Å
c	14.7661 ± 0.001 Å
α	75.263 ± 0.005°
β	76.775 ± 0.005°
γ	67.089 ± 0.005°
Cell volume	1497.82 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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