Crystal structure of 5-(4-<i>tert</i>-butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-dihydroisoxazole
Sales, Eric S.; Bortoluzzi, Adailton J.; Merlo, Aloir A.; Acta Crystallographica Section E 75 (2019) 896–899; doi:10.1107/S2056989019007412

data_2242953
_publ_section_title
;
 Crystal structure of
 5-(4-<i>tert</i>-butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-dihydroisoxazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              896
_journal_page_last               899
_journal_paper_doi               10.1107/S2056989019007412
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C27 H37 N O3'
_chemical_formula_moiety         'C27 H37 N O3'
_chemical_formula_sum            'C27 H37 N O3'
_chemical_formula_weight         423.57
_chemical_name_systematic
;
5-(4-<i>tert</i>-Butoxyphenyl)-3-(4-<i>n</i>-octyloxyphenyl)-4,5-\
dihydroisoxazole
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                92.3250(10)
_cell_angle_beta                 91.8060(10)
_cell_angle_gamma                94.1450(10)
_cell_formula_units_Z            2
_cell_length_a                   5.84930(10)
_cell_length_b                   10.7773(3)
_cell_length_c                   19.3201(6)
_cell_measurement_reflns_used    7320
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.18
_cell_measurement_theta_min      2.75
_cell_volume                     1213.02(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII DUO'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0094
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         2.898
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.4021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                6342
_reflns_number_total             7607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5256sup1.cif
_cod_data_source_block           I
_cod_database_code               2242953
_cod_database_fobs_code          2242953
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              36749
_shelx_res_checksum              17321