4-Cyanophenyl 4-<i>n</i>-decanyloxybenzoate
Kubo, Kanji; Mori, Akira; Acta Crystallographica Section E 57 (2001) o318–o320; doi:10.1107/S1600536801004081

data_2200136
_publ_section_title
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 4-Cyanophenyl 4-<i>n</i>-decanyloxybenzoate
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o318
_journal_page_last               o320
_journal_paper_doi               10.1107/S1600536801004081
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H29 N O3'
_chemical_formula_moiety         'C24 H29 N O3'
_chemical_formula_sum            'C24 H29 N O3'
_chemical_formula_weight         379.48
_chemical_name_systematic
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4-Cyanophenyl 4-n-decanyloxybenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.864(9)
_cell_angle_beta                 93.694(9)
_cell_angle_gamma                81.945(12)
_cell_formula_units_Z            2
_cell_length_a                   10.9982(17)
_cell_length_b                   14.850(2)
_cell_length_c                   6.7625(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      8.8
_cell_volume                     1084.5(2)
_computing_cell_refinement       ' CAD-4 Software'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0786
_diffrn_reflns_av_sigmaI/netI    .1723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5095
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        .7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_T_max  .9998
_exptl_absorpt_correction_T_min  .9258
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .34
_refine_diff_density_max         .353
_refine_diff_density_min         -.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .922
_refine_ls_R_factor_all          .2706
_refine_ls_R_factor_gt           .0711
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1516P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .3029
_reflns_number_gt                1517
_reflns_number_total             4695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6054.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2200136