Crystal structure of 2-[(3<i>S</i>,4<i>S</i>)-4-(anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione unknown solvate
Çelik, Ísmail; Akkurt, Mehmet; Jarrahpour, Aliasghar; Rad, Javad Ameri; Çelik, Ömer; Acta Crystallographica Section E 71 (2015) o184–o185; doi:10.1107/S2056989015002959

data_2240702
_publ_section_title
;
 Crystal structure of
 2-[(3<i>S</i>,4<i>S</i>)-4-(anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione
 unknown solvate
;
_journal_coeditor_code           SU5084
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o184
_journal_page_last               o185
_journal_paper_doi               10.1107/S2056989015002959
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C36 H24 N2 O4'
_chemical_formula_moiety         'C36 H24 N2 O4'
_chemical_formula_sum            'C36 H24 N2 O4'
_chemical_formula_weight         548.57
_chemical_name_systematic
2-[(3<i>S</i>,4<i>S</i>)-4-(Anthracen-9-yl)-1-(4-methoxyphenyl)-2-oxoazetidin-3-yl]-2-aza-2<i>H</i>-phenalene-1,3-dione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 101.3670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.98800(10)
_cell_length_b                   29.1281(4)
_cell_length_c                   11.0751(2)
_cell_measurement_reflns_used    4703
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.51
_cell_volume                     3158.89(8)
_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
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33697
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
TITL shelx     P 21/c       R = 0.19
CELL    9.9880   29.1281   11.0751     90.00    101.37     90.00
SPGR P21/c
C101 0.068 0.077 0.498 !       3.91 eA-3
C102 0.899 0.430 0.048 !       2.09 eA-3
C103 0.790 0.493 0.101 !       1.79 eA-3
C104 0.013 0.057 0.340 !       1.56 eA-3
C105 0.158 0.406 0.068 !       1.42 eA-3
C106 0.188 0.476-0.005 !       1.38 eA-3
C107 0.105 0.946 0.383 !       1.36 eA-3
C108 0.091 0.039 0.377 !       1.32 eA-3
C109 0.821 0.469 0.078 !       1.04 eA-3
C110 0.927 0.500 0.113 !       0.92 eA-3
C111 0.870 0.568 0.150 !       0.91 eA-3
C112 0.022 0.577 0.081 !       0.90 eA-3
C113 0.189 0.047 0.405 !       0.83 eA-3
C114 0.121 0.971 0.362 !       0.81 eA-3
C115 0.112 0.088 0.277 !       0.78 eA-3
C116 0.777 0.508 0.026 !       0.76 eA-3
C117 0.838 0.442 0.131 !       0.74 eA-3
C118 0.053 0.557 0.080 !       0.74 eA-3
C119 0.173 0.055 0.249 !       0.73 eA-3
C120 0.824 0.498 0.194 !       0.71 eA-3
C121 0.176 0.039 0.320 !       0.68 eA-3
C122 0.111 0.922 0.347 !       0.68 eA-3
Q123 0.846 0.071 0.297 !       0.67 eA-3
C124 0.844 0.462-0.003 !       0.67 eA-3
C125 0.040 0.550 0.219 !       0.65 eA-3
C126 0.108 0.982 0.481 !       0.64 eA-3
C127 0.070 0.064 0.233 !       0.64 eA-3
C128 0.887 0.539 0.270 !       0.64 eA-3
C129 0.865 0.578 0.262 !       0.63 eA-3
C130 0.951 0.469 0.093 !       0.63 eA-3
Q131 0.044 1.002 0.299 !       0.61 eA-3
C132 0.879 0.493 0.194 !       0.60 eA-3
C133 0.090 0.587 0.136 !       0.59 eA-3
C134 0.211 0.078 0.299 !       0.59 eA-3
C135 0.981 0.930 0.376 !       0.59 eA-3
C136 0.788 0.407 0.046 !       0.59 eA-3
C137 0.017 0.563 0.266 !       0.58 eA-3
C138 0.861 0.063 0.456 !       0.58 eA-3
Q139 0.852 0.492 0.263 !       0.58 eA-3
C140 0.022 0.501 0.075 !       0.57 eA-3
Q141 0.747 0.603 0.234 !       0.54 eA-3
C142 0.101 0.901 0.393 !       0.53 eA-3
C143 0.096 0.606 0.026 !       0.53 eA-3
Q144 0.910 0.452 0.185 !       0.53 eA-3
C145 0.921 0.407 0.158 !       0.52 eA-3
Q146 0.915 0.965 0.312 !       0.52 eA-3
C147 0.804 0.432 0.166 !       0.52 eA-3
Q148 0.282 0.961 0.326 !       0.51 eA-3
;
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0717
_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^)+(0.1309P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                3502
_reflns_number_total             6431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5084sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240702
_cod_database_fobs_code          2240702
_shelx_fab_checksum              55997