Crystallography Open Database

Information card for entry 1570630

Preview

Coordinates	1570630.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O2
Calculated formula	C16 H17 N O2
SMILES	O=C(NCc1ccccc1)[C@@H](OC)c1ccccc1
Title of publication	Efficient iron-catalyzed direct acylation of amines with carboxylic acids and esters under oxygenated conditions
Authors of publication	Obieta, Maria; Urgoitia, Garazi; Herrero, María Teresa; SanMartin, Raul
Journal of publication	Catalysis Science & Technology
Year of publication	2024
Journal volume	14
Journal issue	2
Pages of publication	478 - 488
a	5.23281 ± 0.00004 Å
b	11.33461 ± 0.00009 Å
c	22.611 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1341.1 ± 0.019 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0286
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
289313 (current)	2024-02-04	cif/ Updating files of 1570630, 1570631 Original log message: Adding full bibliography for 1570630--1570631.cif.	1570630.cif
288654	2024-01-04	cif/ Adding structures of 1570630, 1570631 via cif-deposit CGI script.	1570630.cif