Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
Arshad, Muhammad Nadeem; Mough, Scott T.; Goeltz, John C.; Holman, K. Travis; Acta Crystallographica Section E 66 (2010) o703–; doi:10.1107/S160053681000677X

data_2225332
_publ_section_title
;
 Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
;
_journal_coeditor_code           NG2730
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o703
_journal_paper_doi               10.1107/S160053681000677X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H28 O8'
_chemical_formula_moiety         'C26 H28 O8'
_chemical_formula_sum            'C26 H28 O8'
_chemical_formula_weight         468.48
_chemical_name_systematic
;
Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.801(5)
_cell_angle_beta                 95.692(5)
_cell_angle_gamma                92.821(5)
_cell_formula_units_Z            2
_cell_length_a                   4.7707(12)
_cell_length_b                   14.844(4)
_cell_length_c                   16.349(4)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.50
_cell_volume                     1132.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and X-SEED
(Barbour, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART K1'
_diffrn_measurement_method       '\w scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.50
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_refine_ls_R_factor_gt           0.0544
_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^)+(0.0568P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2197
_reflns_number_total             4394
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2730.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2225332
_cod_database_fobs_code          2225332