Crystallography Open Database

Information card for entry 8105486

Preview

Coordinates	8105486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O5
Calculated formula	C17 H23 N O5
SMILES	O1[C@@H]2[C@H](N([C@@H]([C@H]12)CO)C(=O)OC(C)(C)C)c1ccc(OC)cc1
Title of publication	Crystal structure of tert-butyl (1S,2R,5R)-2-(hydroxymethyl)-4-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate, C17H23NO5
Authors of publication	Caracelli, Ignez; Zukerman-Schpector, Julio; Garcia, Ariel L. Llanes; Correia, Carlos Roque D.; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1431 - 1433
a	6.0479 ± 0.0009 Å
b	9.7032 ± 0.001 Å
c	14.711 ± 0.002 Å
α	90°
β	94.174 ± 0.009°
γ	90°
Cell volume	861 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
276192 (current)	2022-06-23	cif/ Adding structures of 8105486 via cif-deposit CGI script.	8105486.cif