Crystallography Open Database

Information card for entry 1563269

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Coordinates	1563269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 N3 O
Calculated formula	C26 H21 N3 O
SMILES	O=C(Nc1n(c(c(c1c1ccccc1)C#N)c1ccccc1)CC)c1ccccc1
Title of publication	Direct Synthesis of Pentasubstituted Pyrroles and Hexasubstituted Pyrrolines from Propargyl Sulfonylamides and Allenamides
Authors of publication	Ye, Changqing; Jiao, Yihang; Chiou, Mong-Feng; Li, Yajun; Bao, Hongli
Journal of publication	Chemical Science
Year of publication	2021
a	24.8324 ± 0.0004 Å
b	9.0541 ± 0.0001 Å
c	21.9042 ± 0.0004 Å
α	90°
β	109.819 ± 0.002°
γ	90°
Cell volume	4633.13 ± 0.14 Å³
Cell temperature	110.43 ± 0.1 K
Ambient diffraction temperature	110.43 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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