Crystallography Open Database

Information card for entry 7131603

Preview

Coordinates	7131603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O
Calculated formula	C28 H28 N4 O
SMILES	O=C(N[C@@H](/C=C(c1n(c2ccccc2c1)c1ncccn1)\CCc1ccccc1)C(=C)C)C
Title of publication	Three-component regioselective carboamidation of 1,3-enynes <i>via</i> rhodium(III)-catalyzed C-H activation.
Authors of publication	Kong, Lingheng; Han, Xi; Hu, Panjie; Wang, Fen; Li, Xingwei
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	44
Pages of publication	6690 - 6693
a	9.9949 ± 0.0013 Å
b	8.8643 ± 0.0011 Å
c	14.6922 ± 0.0019 Å
α	90°
β	107.946 ± 0.004°
γ	90°
Cell volume	1238.4 ± 0.3 Å³
Cell temperature	211 K
Ambient diffraction temperature	211 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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