Crystallography Open Database

Information card for entry 1572421

Preview

Coordinates	1572421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O
Calculated formula	C22 H21 N O
SMILES	O1CCN(CC1)c1c(c2ccccc2)cc(c2ccccc2)cc1
Title of publication	Modular synthesis of aryl amines from 3-alkynyl-2-pyrones.
Authors of publication	Gardner, Kristen E.; de Lescure, Louis; Hardy, Melissa A.; Tan, Jin; Sigman, Matthew S.; Paton, Robert S.; Sarpong, Richmond
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	38
Pages of publication	15632 - 15638
a	11.8697 ± 0.0001 Å
b	14.3822 ± 0.0002 Å
c	9.9352 ± 0.0001 Å
α	90°
β	95.776 ± 0.001°
γ	90°
Cell volume	1687.45 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0412
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295207 (current)	2024-10-06	cif/ Updating files of 1572421 Original log message: Adding full bibliography for 1572421.cif.	1572421.cif
294295	2024-08-31	cif/ Adding structures of 1572421 via cif-deposit CGI script.	1572421.cif