Dimethyl (1-hydroxy-1,2-diphenylethyl)phosphonate
Acar, Nurcan; Tahir, M. Nawaz; Yılmaz, Hamza; Chishti, Muhammad Saeed Ahmad; Malik, Muhammad Ali; Acta Crystallographica Section E 65 (2009) o481–; doi:10.1107/S1600536809004036

data_2221098
_publ_section_title
;
 Dimethyl (1-hydroxy-1,2-diphenylethyl)phosphonate
;
_journal_coeditor_code           HK2619
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o481
_journal_paper_doi               10.1107/S1600536809004036
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H19 O4 P'
_chemical_formula_moiety         'C16 H19 O4 P'
_chemical_formula_sum            'C16 H19 O4 P'
_chemical_formula_weight         306.28
_chemical_melting_point_gt       83
_chemical_melting_point_lt       86
_chemical_name_systematic
;
Dimethyl (1-hydroxy-1,2-diphenylethyl)phosphonate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0021(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0671(12)
_cell_length_b                   17.0962(11)
_cell_length_c                   15.0502(12)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.32
_cell_measurement_theta_min      10.02
_cell_volume                     1555.1(3)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2800
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        -1.27
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.352
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0637
_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^)+(0.088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                1655
_reflns_number_total             2794
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2619.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221098
_cod_database_fobs_code          2221098