Crystallography Open Database

Information card for entry 4132387

Preview

Coordinates	4132387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O3
Calculated formula	C15 H11 N O3
SMILES	O=C1OC(=O)c2c1c(NCc1ccccc1)ccc2
Title of publication	Main-Group-Catalyzed Reductive Alkylation of Multiply Substituted Amines with Aldehydes Using H<sub>2</sub>.
Authors of publication	Hoshimoto, Yoichi; Kinoshita, Takuya; Hazra, Sunit; Ohashi, Masato; Ogoshi, Sensuke
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7292 - 7300
a	22.6526 ± 0.0015 Å
b	7.9132 ± 0.0005 Å
c	6.8187 ± 0.0004 Å
α	90°
β	93.51 ± 0.006°
γ	90°
Cell volume	1219.99 ± 0.13 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.097
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.2038
Weighted residual factors for all reflections included in the refinement	0.2272
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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