3-[2-(2-Amino-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one
Bouayyadi, Abdellatif; Moussaif, Ahmed; Mesfioui, Abdelhalim; Mzibri, Mohammed; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 1 (2016) x161895–; doi:10.1107/S2414314616018952

data_1544709
_publ_section_title
;
 3-[2-(2-Amino-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x161895
_journal_paper_doi               10.1107/S2414314616018952
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C12 H14 N4 O2'
_chemical_formula_moiety         'C12 H14 N4 O2'
_chemical_formula_sum            'C12 H14 N4 O2'
_chemical_formula_weight         246.27
_chemical_name_systematic
;
3-[2-(2-Amino-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0504(2)
_cell_length_b                   9.06120(10)
_cell_length_c                   14.3565(2)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.573
_cell_measurement_theta_min      2.658
_cell_volume                     1177.34(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 Farrugia, 2012) and
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0341
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46121
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.573
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.237
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1380 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0582P)^2^+0.1462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3097
_reflns_number_total             3320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4100sup1.cif
_cod_data_source_block           I
_cod_database_code               1544709
_cod_database_fobs_code          1544709
_shelx_hkl_checksum              65180
_shelx_res_checksum              31251