3-(2-Chlorophenyl)-<i>N</i>-methylisoxazole-5-carboxamide
Xin-Hong Chang; Acta Crystallographica Section E 63 (2007) o3074–o3074; doi:10.1107/S1600536807025895

data_2214131
_publ_section_title
;
 3-(2-Chlorophenyl)-<i>N</i>-methylisoxazole-5-carboxamide
;
_journal_coeditor_code           CV2248
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3074
_journal_page_last               o3074
_journal_paper_doi               10.1107/S1600536807025895
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C11 H9 Cl N2 O2'
_chemical_formula_moiety         'C11 H9 Cl N2 O2'
_chemical_formula_sum            'C11 H9 Cl N2 O2'
_chemical_formula_weight         236.65
_chemical_name_systematic
;
3-(2-Chlorophenyl)-N-methylisoxazole-5-carboxamide
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.722(4)
_cell_length_b                   31.454(6)
_cell_length_c                   7.2137(14)
_cell_measurement_reflns_used    622
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.258
_cell_measurement_theta_min      2.704
_cell_volume                     4248.0(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5233
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.8439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.146
_refine_ls_abs_structure_details 'Flack (1983), with 737 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0315
_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/[\s^2^(Fo^2^)+(0.0452P)^2^+3.3758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                1563
_reflns_number_total             1630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        4248.1(14)
_cod_database_code               2214131
_cod_database_fobs_code          2214131