Diethyl [(4-nitrobenzamido)(phenyl)methyl]phosphonate
Chen, Jing-Wei; Li, Bai-Cun; Fang, Hua; Wu, Zhen; Fang, Mei-Juan; Acta Crystallographica Section E 70 (2014) o548–; doi:10.1107/S1600536814007776

data_2239324
_publ_section_title
;
 Diethyl [(4-nitrobenzamido)(phenyl)methyl]phosphonate
;
_journal_coeditor_code           LH5697
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o548
_journal_paper_doi               10.1107/S1600536814007776
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H21 N2 O6 P'
_chemical_formula_moiety         'C18 H21 N2 O6 P'
_chemical_formula_sum            'C18 H21 N2 O6 P'
_chemical_formula_weight         392.34
_chemical_name_systematic
;
Diethyl [(4-nitrobenzamido)(phenyl)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           SHELXL-97
_cell_angle_alpha                106.321(7)
_cell_angle_beta                 90.188(8)
_cell_angle_gamma                106.035(7)
_cell_formula_units_Z            2
_cell_length_a                   8.112(3)
_cell_length_b                   10.378(4)
_cell_length_c                   12.583(5)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      1.29
_cell_volume                     973.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4948
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0754
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_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+0.2844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_database_fobs_code          2239324