Crystal structure of 3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one with an unknown solvate
Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Jarrahpour, Aliasghar; Shafie, Habib Allah; Çelik, Ömer; Acta Crystallographica Section E 71 (2015) o8–o9; doi:10.1107/S2056989014025845

data_2240729
_publ_section_title
;
 Crystal structure of 3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one
 with an unknown solvate
;
_journal_coeditor_code           HB7322
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o8
_journal_page_last               o9
_journal_paper_doi               10.1107/S2056989014025845
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H11 Cl N2 O4'
_chemical_formula_moiety         'C15 H11 Cl N2 O4'
_chemical_formula_sum            'C15 H11 Cl N2 O4'
_chemical_formula_weight         318.71
_chemical_name_systematic
;
3-(4-chlorophenoxy)-4-(2-nitrophenyl)azetidin-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9505(4)
_cell_length_b                   4.65170(10)
_cell_length_c                   21.7167(6)
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.44
_cell_volume                     1687.56(7)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16293
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL shelx     P 21/n       R = 0.17
CELL   16.9505    4.6517   21.7167     90.00     99.76     90.00
SPGR P21/n
C101 0.916 0.373 0.524 !       4.41 eA-3
C102 0.940 0.637 0.416 !       3.08 eA-3
C103 0.056 0.553 0.578 !       2.66 eA-3
Q104 0.735 0.806 0.429 !       0.52 eA-3
;
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.3362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                3158
_reflns_number_total             4358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7322sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240729
_cod_database_fobs_code          2240729