Crystallography Open Database

Information card for entry 1571267

Preview

Coordinates	1571267.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl <i>N</i>-{(1<i>R</i>)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate
Formula	C12 H15 N O5
Calculated formula	C12 H15 N O5
SMILES	O(C)C(=O)N[C@H](c1ccccc1)COC(=O)OC
Title of publication	Methyl N-{(1R)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate
Authors of publication	Mendoza Herrera, María del Consuelo; Sampedro Cruz, Mario; Pérez Díaz, Lydia María; Rivera Márquez, José Antonio; Orea Flores, Laura; Bernès, Sylvain
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	3
Pages of publication	x240222
a	6.2497 ± 0.0002 Å
b	13.8633 ± 0.0006 Å
c	14.6254 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1267.17 ± 0.08 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 ± 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	0.0667
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1571267.cif
290615	2024-03-23	cif/ Adding structures of 1571267 via cif-deposit CGI script.	1571267.cif