Synthesis, crystal structure and Hirshfeld surface analysis of <i>tert</i>-butyl <i>N</i>-acetylcarbamate
El Mestehdi, Aly Dawa; Abba, Moctar; El Housseine, Mohamed Lemine; Ould Hadou, Abderrahmane; Barry, Aliou Hamady; Ould Elemine, Brahim; Jelsch, Christian; Gaye, Mohamed; Acta Crystallographica Section E 78 (2022) 1072–1076; doi:10.1107/S2056989022009483

data_2244210
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 <i>tert</i>-butyl <i>N</i>-acetylcarbamate
;
_journal_coeditor_code           ZV2015
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1072
_journal_page_last               1076
_journal_paper_doi               10.1107/S2056989022009483
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C7 H13 N O3'
_chemical_formula_moiety         'C7 H13 N O3'
_chemical_formula_sum            'C7 H13 N O3'
_chemical_formula_weight         159.18
_chemical_name_systematic
;
<i>tert</i>-Butyl <i>N</i>-acetylcarbamate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL and MoPro-v21'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.771(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0404(6)
_cell_length_b                   8.6114(7)
_cell_length_c                   17.6110(17)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6423
_cell_measurement_theta_min      2.4120
_cell_volume                     905.35(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>MoPro</i> (Jelsch <i>et al.</i>,  2005)
;
_computing_publication_material
;
<i>MoPro</i> (Jelsch <i>et al.</i>,  2005)
;
_computing_structure_refinement
;
<i>MoPro</i> (Jelsch <i>et al.</i>,  2005)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.02642
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2405
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.51132
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      10.437
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w =1/[4.4*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1627
_reflns_number_total             2059
_reflns_threshold_expression     'I > 2 \s(I)'
_cod_data_source_file            zv2015sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244210