<i>N</i>-[Bis(morpholin-4-yl)phosphinoyl]-2-chloro-2,2-difluoroacetamide
Pourayoubi, Mehrdad; Saneei, Anahid; Acta Crystallographica Section E 67 (2011) o2201–; doi:10.1107/S1600536811030194

data_2231310
_publ_section_title
;
 <i>N</i>-[Bis(morpholin-4-yl)phosphinoyl]-2-chloro-2,2-difluoroacetamide
;
_journal_coeditor_code           SJ5185
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2201
_journal_paper_doi               10.1107/S1600536811030194
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H17 Cl F2 N3 O4 P'
_chemical_formula_moiety         'C10 H17 Cl F2 N3 O4 P'
_chemical_formula_sum            'C10 H17 Cl F2 N3 O4 P'
_chemical_formula_weight         347.69
_chemical_name_common
;
Bis(4-morpholin-4-yl)phosphinic (chlorodifluoroacetyl)amide
;
_chemical_name_systematic
;
<i>N</i>-[bis(morpholin-4-yl)phosphinoyl]-2-chloro-2,2-difluoroacetamide
;
_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           SHELXL-97
_cell_angle_alpha                70.605(3)
_cell_angle_beta                 89.562(3)
_cell_angle_gamma                82.155(3)
_cell_formula_units_Z            4
_cell_length_a                   7.6460(11)
_cell_length_b                   12.5507(18)
_cell_length_c                   16.477(2)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.62
_cell_volume                     1476.3(4)
_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)'
_computing_structure_refinement  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15034
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.8874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0993P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                4124
_reflns_number_total             6398
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5185.cif
_cod_data_source_block           I
_cod_database_code               2231310
_cod_database_fobs_code          2231310