Crystallography Open Database

Information card for entry 1542630

Preview

Coordinates	1542630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O3
Calculated formula	C19 H20 N2 O3
SMILES	O(C)c1c(OC)cc2C(N(c3ccc(OC)cc3)CCc2c1)C#N
Title of publication	Approach to Isoindolinones, Isoquinolinones, and THIQs via Lewis Acid-Catalyzed Domino Strecker-Lactamization/Alkylations.
Authors of publication	Dhanasekaran, Sivasankaran; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	634 - 637
a	8.4076 ± 0.0001 Å
b	9.6355 ± 0.0001 Å
c	20.2875 ± 0.0003 Å
α	90°
β	98.838 ± 0.001°
γ	90°
Cell volume	1624.01 ± 0.04 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.0485
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	0.84
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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