Crystallography Open Database

Information card for entry 4034463

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Structure parameters

Formula	C22 H23 N3 O2
Calculated formula	C22 H23 N3 O2
SMILES	O=C1N(c2ccc(cc2c2[nH]c3ccccc3c12)C)CC(=O)NC(C)(C)C
Title of publication	Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused Polyheterocycles.
Authors of publication	Wang, Qian; Osipyan, Angelina; Konstantinidou, Markella; Butera, Roberto; Mgimpatsang, Kumchok C.; Shishkina, Svitlana V.; Dömling, Alexander
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	18
Pages of publication	12148 - 12156
a	7.8798 ± 0.0007 Å
b	11.5501 ± 0.0008 Å
c	21.2513 ± 0.0019 Å
α	90°
β	100.393 ± 0.008°
γ	90°
Cell volume	1902.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1459
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1954
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034463.cif
222981	2019-11-04	cif/ Adding structures of 4034463 via cif-deposit CGI script.	4034463.cif