Crystallography Open Database

Information card for entry 7220778

7220777 << 7220778 >> 7220779

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Structure parameters

Formula	C21 H19 N O2
Calculated formula	C21 H19 N O2
SMILES	c12ccccc1[C@@]1(C(=O)N2C)C=C(C(=O)[C@H](C1)C)c1ccccc1.c12ccccc1[C@]1(C(=O)N2C)C=C(C(=O)[C@@H](C1)C)c1ccccc1
Title of publication	Assembly of 3-allyl-3-ethynyl-oxindole motifs via palladium(II)-catalyzed quaternary allylation of 3-ethynyl-3-OBoc-oxindoles
Authors of publication	Nandarapu, Kumarswamyreddy; Muthuraj, Prakash; Samydurai, Jayakumar; Venkitasamy, KESAVAN
Journal of publication	RSC Adv.
Year of publication	2015
a	10.2226 ± 0.0014 Å
b	12.3427 ± 0.0015 Å
c	13.1761 ± 0.0018 Å
α	90°
β	100.86 ± 0.003°
γ	90°
Cell volume	1632.7 ± 0.4 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	0.094
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220778.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220778.cif
139253	2015-06-16	cif/ Adding structures of 7220777, 7220778, 7220779 via cif-deposit CGI script.	7220778.cif