Crystallography Open Database

Information card for entry 8106430

Preview

Coordinates	8106430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 N O3
Calculated formula	C19 H27 N O3
SMILES	[C@H]12CC[C@H](C[C@@H](C1)OC(=O)[C@H](CO)c1ccccc1)N2C(C)C.[C@@H]12CC[C@@H](C[C@H](C1)OC(=O)[C@@H](CO)c1ccccc1)N2C(C)C
Title of publication	Crystal structure of 8-isopropyl-8-aza-bicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate, C19H27NO3
Authors of publication	Wang, Kun-Yan; Yang, Xiao-Li
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	53 - 54
a	6.6207 ± 0.0003 Å
b	9.4712 ± 0.0005 Å
c	28.0365 ± 0.0014 Å
α	90°
β	94.716 ± 0.002°
γ	90°
Cell volume	1752.1 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1235
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280227 (current)	2023-01-06	cif/ Adding structures of 8106430 via cif-deposit CGI script.	8106430.cif