Crystallography Open Database

Information card for entry 1542629

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Structure parameters

Formula	C16 H12 N2 O2
Calculated formula	C16 H12 N2 O2
SMILES	O(c1ccc(N2C(=O)c3ccccc3C2C#N)cc1)C
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	9.0373 ± 0.0006 Å
b	6.9446 ± 0.0005 Å
c	20.7426 ± 0.0016 Å
α	90°
β	100.138 ± 0.004°
γ	90°
Cell volume	1281.49 ± 0.16 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	0.0714
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1886
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542629.cif
177285	2016-03-04	cif/ Adding structures of 1542629 via cif-deposit CGI script.	1542629.cif