Ethyl and Butyl 4-[4-(4-<i>n</i>-Octyloxybenzoyloxy)benzylidene]aminobenzoates
Kurogoshi, S.; Hori, K.; Acta Crystallographica Section C 52 (1996) 660–663; doi:10.1107/S0108270195013321

data_2004575
_publ_section_title
;
 Ethyl and Butyl
 4-[4-(4-<i>n</i>-Octyloxybenzoyloxy)benzylidene]aminobenzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              660
_journal_page_last               663
_journal_paper_doi               10.1107/S0108270195013321
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C33 H39 N O5'
_chemical_formula_weight         529.65
_chemical_melting_point          399.15
_chemical_name_systematic
;
 Butyl 4-[4'-(4"-n-octyloxybenzoyloxy)benzylidene]aminobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.43(2)
_cell_angle_beta                 108.28(2)
_cell_angle_gamma                83.74(2)
_cell_formula_units_Z            4
_cell_length_a                   9.577(2)
_cell_length_b                   34.681(6)
_cell_length_c                   9.562(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      23.0
_cell_volume                     2982.4(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation,  1992b)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MITHRIL90 (Gilmore, 1984)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7R four-circle'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9472
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      2.840
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_obs          0.0725
_refine_ls_shift/esd_max         -0.132
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1378P)^2^ + 1.4509P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.5923
_refine_ls_wR_factor_obs         0.2223
_reflns_number_observed          6314
_reflns_number_total             8857
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            as1215.cif
_cod_data_source_block           butyl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '126\%C' was changed to '399.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2982.5(12)
_cod_original_formula_sum        'C33 H39 N1 O5'
_cod_database_code               2004575