4-(Dodecyloxy)benzonitrile
Kwong, Huey Chong; Rahman, Mohamad Zaki Ab.; Mohamed Tahir, Mohamed Ibrahim; Silong, Sidik; Acta Crystallographica Section E 67 (2011) o3000–; doi:10.1107/S1600536811041602

data_2232370
_publ_section_title
;
 4-(Dodecyloxy)benzonitrile
;
_journal_coeditor_code           KP2353
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3000
_journal_paper_doi               10.1107/S1600536811041602
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H29 N1 O1'
_chemical_formula_moiety         'C19 H29 N1 O1'
_chemical_formula_sum            'C19 H29 N O'
_chemical_formula_weight         287.45
_chemical_name_systematic
;
4-(Dodecyloxy)benzonitrile
;
_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   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7080(6)
_cell_length_b                   7.3644(8)
_cell_length_c                   40.642(5)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    100
_cell_measurement_theta_max      71
_cell_measurement_theta_min      3
_cell_volume                     1708.4(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'Gemini (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      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            9444
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         71.605
_diffrn_reflns_theta_min         4.351
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0072235
_refine_ls_shift/su_mean         0.0010879
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.05P)^2^ + 1.35P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1274
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2575
_reflns_number_total             3214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2353.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H29 N1 O1'
_cod_database_code               2232370
_cod_database_fobs_code          2232370