Crystal structure of 2-(diphenylphosphanyl)phenyl 4-(hydroxymethyl)benzoate
Mamat, Constantin; Flemming, Anke; Köckerling, Martin; Acta Crystallographica Section E 70 (2014) o1288–o1289; doi:10.1107/S1600536814024623

data_2240253
_publ_section_title
;
 Crystal structure of 2-(diphenylphosphanyl)phenyl
 4-(hydroxymethyl)benzoate
;
_journal_coeditor_code           CV5473
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1288
_journal_page_last               o1289
_journal_paper_doi               10.1107/S1600536814024623
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H21 O3 P'
_chemical_formula_moiety         'C26 H21 O3 P'
_chemical_formula_sum            'C26 H21 O3 P'
_chemical_formula_weight         412.40
_chemical_melting_point          437
_chemical_name_systematic
;
2-(Diphenylphosphanyl)phenyl 4-(hydroxymethyl)benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                74.2450(10)
_cell_angle_beta                 80.4280(10)
_cell_angle_gamma                66.4930(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8197(3)
_cell_length_b                   10.6503(3)
_cell_length_c                   11.6744(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.66
_cell_volume                     1075.23(5)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014/1 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0185
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40695
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.611
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.310
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         12072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+0.0784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                7599
_reflns_number_total             12072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cv5473sup1.cf
_cod_data_source_block           I
_cod_database_code               2240253
_cod_database_fobs_code          2240253
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              85658
_shelx_res_checksum              13594
_shelxl_version_number           201.4