Benzyl <i>N</i>-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate
Fun, Hoong-Kun; Sumangala, V.; Nagaraja, G. K.; Poojary, Boja; Chantrapromma, Suchada; Acta Crystallographica Section E 67 (2011) o420–o421; doi:10.1107/S1600536811001504

data_2229110
_publ_section_title
;
 Benzyl
 <i>N</i>-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate
;
_journal_coeditor_code           IS2659
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o420
_journal_page_last               o421
_journal_paper_doi               10.1107/S1600536811001504
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H18 Cl N3 O3'
_chemical_formula_moiety         'C19 H18 Cl N3 O3'
_chemical_formula_sum            'C19 H18 Cl N3 O3'
_chemical_formula_weight         371.81
_chemical_melting_point_gt       405
_chemical_melting_point_lt       409
_chemical_name_systematic
;
Benzyl
<i>N</i>-{2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-yl}carbamate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.75010(10)
_cell_length_b                   11.0052(2)
_cell_length_c                   20.9834(3)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    297
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      1.94
_cell_volume                     1789.70(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15995
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.9082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.205
_refine_ls_abs_structure_details 'Flack (1983), 1950 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3620
_reflns_number_total             4556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2659.cif
_cod_data_source_block           I
_cod_database_code               2229110
_cod_database_fobs_code          2229110