Methyl N-{(1R)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate
Mendoza Herrera, María del Consuelo; Sampedro Cruz, Mario; Pérez Díaz, Lydia María; Rivera Márquez, José Antonio; Orea Flores, Laura; Bernès, Sylvain; IUCrData 9 (2024) x240222–; doi:10.1107/S2414314624002220

data_1571267
_publ_section_title
;
 Methyl N-{(1R)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate
;
_journal_coeditor_code           HB4464
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x240222
_journal_paper_doi               10.1107/S2414314624002220
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_iupac          'C12 H15 N O5'
_chemical_formula_moiety         'C12 H15 N O5'
_chemical_formula_sum            'C12 H15 N O5'
_chemical_formula_weight         253.25
_chemical_melting_point          345
_chemical_name_systematic
;
Methyl <i>N</i>-{(1<i>R</i>)-2-[(methoxycarbonyl)oxy]-1-phenylethyl}carbamate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2497(2)
_cell_length_b                   13.8633(6)
_cell_length_c                   14.6254(5)
_cell_measurement_reflns_used    4907
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      26.0610
_cell_measurement_theta_min      3.2710
_cell_volume                     1267.17(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24119
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2841
_reflns_number_total             3859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4464.cif
_cod_data_source_block           I
_cod_database_code               1571267
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              12918
_shelx_res_checksum              56755