3-(6-Methyl-2-pyridyl)-2-phenoxy-3,4-dihydro-1,3,2-benzoxazaphosphirine 2-oxide
Kant, Rajni; Kohli, Sabeta; Sarmal, Lovely; Krishnaiah, M.; Babu, V. H. H. Surendra; Acta Crystallographica Section E 65 (2009) o2003–; doi:10.1107/S1600536809029018

data_2222770
_publ_section_title
;
 3-(6-Methyl-2-pyridyl)-2-phenoxy-3,4-dihydro-1,3,2-benzoxazaphosphirine
 2-oxide
;
_journal_coeditor_code           JH2088
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2003
_journal_paper_doi               10.1107/S1600536809029018
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H17 N2 O3 P'
_chemical_formula_moiety         'C19 H17 N2 O3 P'
_chemical_formula_sum            'C19 H17 N2 O3 P'
_chemical_formula_weight         352.33
_chemical_name_systematic
;3-(6-Methyl-2-pyridyl)-2-phenoxy-3,4-dihydro-1,3,2-benzoxazaphosphirine
 2-oxide
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.545(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2852(7)
_cell_length_b                   14.2972(11)
_cell_length_c                   13.3446(8)
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.2
_cell_volume                     1714.8(2)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'x-ray diffractometer with CCD camera'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14565
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.9398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                4064
_reflns_number_total             4922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222770
_cod_database_fobs_code          2222770