<i>rac</i>-Dimethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
Kraicheva, Ivanka; Tsacheva, Ivelina; Vodenicharova, Elitsa; Tashev, Emil; Troev, Kolio; Acta Crystallographica Section E 67 (2011) o2045–; doi:10.1107/S1600536811027711

data_2231193
_publ_section_title
;
 <i>rac</i>-Dimethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
;
_journal_coeditor_code           KP2342
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2045
_journal_paper_doi               10.1107/S1600536811027711
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H24 N O3 P'
_chemical_formula_moiety         'C24 H24 N O3 P'
_chemical_formula_sum            'C24 H24 N O3 P'
_chemical_formula_weight         405.41
_chemical_melting_point_gt       452
_chemical_melting_point_lt       453
_chemical_name_systematic
;
<i>rac</i>-Dimethyl [(9-anthryl)(4-methylanilino)methyl]phosphonate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.92(4)
_cell_angle_beta                 91.63(3)
_cell_angle_gamma                95.17(4)
_cell_formula_units_Z            4
_cell_length_a                   7.944(3)
_cell_length_b                   11.389(4)
_cell_length_c                   24.007(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      16.03
_cell_volume                     2121.7(12)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8902
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         0.86
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2792
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0998P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2777
_reflns_number_gt                2944
_reflns_number_total             8275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2342.cif
_cod_data_source_block           I
_cod_original_cell_volume        2121.5(11)
_cod_database_code               2231193
_cod_database_fobs_code          2231193