<i>N</i>-Hexyl-3-(4-hydroxy-3,5-dimethoxyphenyl)propanamide
Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Tavares da Silva, E. J.; Fernandes Roleira, F. M.; Acta Crystallographica Section E 68 (2012) o1603–o1604; doi:10.1107/S1600536812019022

data_2234919
_publ_section_title
;
 <i>N</i>-Hexyl-3-(4-hydroxy-3,5-dimethoxyphenyl)propanamide
;
_journal_coeditor_code           BT5889
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1603
_journal_page_last               o1604
_journal_paper_doi               10.1107/S1600536812019022
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H27 N O4'
_chemical_formula_moiety         'C17 H27 N O4'
_chemical_formula_sum            'C17 H27 N O4'
_chemical_formula_weight         309.40
_chemical_melting_point          366.5
_chemical_name_systematic
;
<i>N</i>-Hexyl-3-(4-hydroxy-3,5-dimethoxyphenyl)propanamide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 91.5691(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1126(5)
_cell_length_b                   8.4086(2)
_cell_length_c                   11.0715(3)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3072
_cell_measurement_theta_min      3.0428
_cell_volume                     1778.64(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34604
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.148
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0940P)^2^+0.1703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                2478
_reflns_number_total             4259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5889.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234919
_cod_database_fobs_code          2234919