Tris(4-acetamidophenoxymethyl)methanol 0.7-hydrate
Parrish, Damon A.; Juromski, Katie; Marteel-Parrish, Anne; Damavarapu, Reddy; Zang, Maoxi; Paritosh, Dave; Acta Crystallographica Section E 64 (2008) o2201–; doi:10.1107/S1600536808032194

data_2220008
_publ_section_title
;
 Tris(4-acetamidophenoxymethyl)methanol 0.7-hydrate
;
_journal_coeditor_code           TK2305
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2201
_journal_paper_doi               10.1107/S1600536808032194
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H31 N3 O7 , 0.7H2 O'
_chemical_formula_moiety         'C28 H31 N3 O7 , 0.7H2 O'
_chemical_formula_sum            'C28 H32.4 N3 O7.7'
_chemical_formula_weight         534.17
_chemical_name_common
;
Tris(4-acetamidophenoxymethyl)methanol 0.7-hydrate
;
_chemical_name_systematic
;
N,N',N''-{[hydroxymethylidynetris(methyleneoxy)]tri-p-phenylene}triacetamide
0.7-hydrate
;
_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           'from SHELXL97 CIF, local template and enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 90.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4900(9)
_cell_length_b                   29.992(3)
_cell_length_c                   9.3879(9)
_cell_measurement_temperature    103(2)
_cell_volume                     2672.0(4)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
;
SAINT (Bruker, 2002) and XPREP (Bruker, 2005)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_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  0.070
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21154
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         24.7
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max_lt       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^)+(0.0231P)^2^+4.8705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                3113
_reflns_number_total             4527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2305.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H32.4 N3 O7.70'
_cod_database_code               2220008
_cod_database_fobs_code          2220008