Crystal structure of ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl) acrylate, (C~6~H~5~)~3~PNC(COOC~2~H~5~)(C~7~H~5~OCH~3~)
Yang, F.-L.; Guo, G.; Bittner, S.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 601–602; doi:

data_8101878
_publ_section_title
;
Crystal structure of ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl)
acrylate, (C~6~H~5~)~3~PNC(COOC~2~H~5~)(C~7~H~5~OCH~3~)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              601
_journal_page_last               602
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C30 H28 N O3 P'
_chemical_formula_weight         481.50
_chemical_name_common
;
 3-(4-methoxy-phenyl)-2-(triphenylphosphoranylimino)acrylic
 acid ethyl ester 
;
_chemical_name_systematic
; 
 ethyl 3-(4-methoxy-phenyl)-2-(triphenylphosphonioiminoyl)acrylate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.747(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.169(4)
_cell_length_b                   18.889(7)
_cell_length_c                   14.336(5)
_cell_measurement_temperature    301(2)
_cell_volume                     2622.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       omega/phi
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22335
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.136
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                4182
_reflns_number_total             6538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1658.cff
_cod_data_source_block           12671658
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101878