Crystallography Open Database

Information card for entry 7240256

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Structure parameters

Formula	C33 H48 Cl N O
Calculated formula	C33 H48 Cl N O
SMILES	Clc1ccc(NC2=C[C@H]3[C@@](CC2=O)(C)[C@@H]2[C@@H](CC3)[C@H]3[C@@](CC2)(C)[C@H](CC3)[C@H](C)CCCC(C)C)cc1
Title of publication	Synthesis of α-enaminones from cyclic ketones and anilines using oxoammonium salt as an oxygen transfer reagent
Authors of publication	Xu, Biping; Shang, Yaping; Jie, Xiaoming; Zhang, Xiaofeng; Kan, Jian; Yedage, Subhash Laxman; Su, Weiping
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	6
Pages of publication	1827 - 1831
a	9.563 ± 0.0006 Å
b	12.5988 ± 0.0007 Å
c	25.0296 ± 0.0014 Å
α	81.062 ± 0.003°
β	88.375 ± 0.003°
γ	88.956 ± 0.003°
Cell volume	2977.5 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240256.cif
257599	2020-10-06	cif/ Updating files of 7240256 Original log message: Adding full bibliography for 7240256.cif.	7240256.cif
250139	2020-04-04	cif/ Adding structures of 7240256 via cif-deposit CGI script.	7240256.cif