Crystallography Open Database

Information card for entry 8106012

Preview

Coordinates	8106012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
Title of publication	The crystal structure of methyl 2-(benzylamino)-5-(benzyloxy)benzoate, C22H21NO3
Authors of publication	Qin, Yu-Mei; Zou, Xue; Long, Dan; Ji, Chun; Zhao, Chun-Shen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	6
Pages of publication	1295 - 1296
a	5.757 ± 0.003 Å
b	12.106 ± 0.005 Å
c	13.139 ± 0.006 Å
α	93.725 ± 0.012°
β	92.508 ± 0.015°
γ	102.282 ± 0.014°
Cell volume	891.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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