Crystallography Open Database

Information card for entry 7248038

Preview

Coordinates	7248038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N3 O2
Calculated formula	C24 H21 N3 O2
SMILES	c12ccccc1[C@@]1(C(=O)N2C(C)C)CC(=O)C[C@H](C1(C#N)C#N)c1ccccc1.c12ccccc1[C@]1(C(=O)N2C(C)C)CC(=O)C[C@@H](C1(C#N)C#N)c1ccccc1
Title of publication	Organocatalyzed [4 + 2] cycloaddition of α,β-unsaturated ketones and isatylidene malononitrile: accessing spiro[3-arylcyclohexanone]oxindole derivatives
Authors of publication	Patil, Baliram R.; Nichinde, Chandrakant B.; Chaudhari, Suryakant S.; Krishna, Gamidi Rama; Kinage, Anil K.
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	5
Pages of publication	2873 - 2877
a	9.9591 ± 0.0004 Å
b	17.0919 ± 0.0006 Å
c	11.8583 ± 0.0005 Å
α	90°
β	105.357 ± 0.001°
γ	90°
Cell volume	1946.45 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.057
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
289135 (current)	2024-01-18	cif/ Adding structures of 7248037, 7248038 via cif-deposit CGI script.	7248038.cif