Ethyl <i>N</i>-[2-(hydroxyacetyl)phenyl]carbamate, ethyl <i>N</i>-[2-(hydroxyacetyl)-4-iodophenyl]carbamate and ethyl <i>N</i>-[2-(hydroxyacetyl)-4-methylphenyl]carbamate
Garden, Simon J.; Corrêa, Marilza B.; Pinto, Angelo C.; Wardell, James L.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o234–o238; doi:10.1107/S0108270107008682

data_2015920
_publ_section_title
;
 Ethyl <i>N</i>-[2-(hydroxyacetyl)phenyl]carbamate, ethyl
 <i>N</i>-[2-(hydroxyacetyl)-4-iodophenyl]carbamate and ethyl
 <i>N</i>-[2-(hydroxyacetyl)-4-methylphenyl]carbamate
;
_journal_coeditor_code           SK3102
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o234
_journal_page_last               o238
_journal_paper_doi               10.1107/S0108270107008682
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H15 N O4'
_chemical_formula_moiety         'C12 H15 N O4'
_chemical_formula_sum            'C12 H15 N O4'
_chemical_formula_weight         237.25
_chemical_name_systematic
;
Ethyl N-[2-(hydroxyacetyl)-4-methylphenyl]carbamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.916(11)
_cell_angle_beta                 80.861(13)
_cell_angle_gamma                89.664(11)
_cell_formula_units_Z            4
_cell_length_a                   7.085(7)
_cell_length_b                   10.711(11)
_cell_length_c                   15.587(16)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      4.88
_cell_volume                     1167(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'fine-slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 16.2smx (Clegg, 2000)'
_diffrn_radiation_type           'synchrotron (Clegg, 2000)'
_diffrn_radiation_wavelength     0.7848
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         4.88
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0836
_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^)+(0.1762P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                2117
_reflns_number_total             3115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3102.cif
_cod_data_source_block           III
_cod_database_code               2015920
_cod_database_fobs_code          2015920