4-Hexyloxybenzamide
Kwong, Huey Chong; Rahman, Mohamad Zaki Ab.; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik; Acta Crystallographica Section E 67 (2011) o612–; doi:10.1107/S1600536811003096

data_2229437
_publ_section_title
;
 4-Hexyloxybenzamide
;
_journal_coeditor_code           KP2300
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o612
_journal_paper_doi               10.1107/S1600536811003096
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H19 N1 O2'
_chemical_formula_moiety         'C13 H19 N1 O2'
_chemical_formula_sum            'C13 H19 N O2'
_chemical_formula_weight         221.30
_chemical_name_systematic
;
4-Hexyloxybenzamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 91.4702(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5507(2)
_cell_length_b                   5.16441(9)
_cell_length_c                   18.9322(3)
_cell_measurement_reflns_used    8720
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.8427
_cell_measurement_theta_min      3.5198
_cell_volume                     1226.72(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini E'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13258
_diffrn_reflns_theta_full        69.560
_diffrn_reflns_theta_max         70.980
_diffrn_reflns_theta_min         4.177
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.89422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO: Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0002608
_refine_ls_shift/su_mean         0.0000241
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.05P)^2^ + 0.41P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2165
_reflns_number_total             2355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2300.cif
_cod_data_source_block           I
_cod_original_cell_volume        1226.72(4)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H19 N1 O2'
_cod_database_code               2229437
_cod_database_fobs_code          2229437