3-(6-Methyl-2-pyridyl)-2-phenyl-3,4-dihydro-1,3,2-benzoxazaphosphinine 2-oxide
Surendra Babu, V. H. H.; Krishnaiah, M.; Anil Kumar, M.; Suresh Reddy, C.; Kant, Rajni; Acta Crystallographica Section E 65 (2009) o2696–o2697; doi:10.1107/S1600536809040367

data_2223603
_publ_section_title
;
 3-(6-Methyl-2-pyridyl)-2-phenyl-3,4-dihydro-1,3,2-benzoxazaphosphinine
 2-oxide
;
_journal_coeditor_code           BH2245
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2696
_journal_page_last               o2697
_journal_paper_doi               10.1107/S1600536809040367
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H17 N2 O2 P'
_chemical_formula_moiety         'C19 H17 N2 O2 P'
_chemical_formula_sum            'C19 H17 N2 O2 P'
_chemical_formula_weight         336.32
_chemical_name_systematic
;3-(6-Methyl-2-pyridyl)-2-phenyl-3,4-dihydro-1,3,2-benzoxazaphosphinine
 2-oxide
;
_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                95.216(8)
_cell_angle_beta                 94.397(9)
_cell_angle_gamma                94.330(9)
_cell_formula_units_Z            2
_cell_length_a                   7.2238(8)
_cell_length_b                   8.6573(8)
_cell_length_c                   13.7265(14)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.3
_cell_volume                     849.42(15)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004) and PARST95 (Nardelli,
1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'X-ray diffractometer with CCD camera'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-2\q
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12457
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0909P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                3069
_reflns_number_total             5006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2245.cif
_cod_data_source_block           I
_cod_database_code               2223603
_cod_database_fobs_code          2223603