Crystal structure of 4-[(3-methylbut-3-enoyl)oxy]phenyl 4-<i>n</i>-hexyloxybenzoate
Kuz'mina, Lyudmila G.; Konstantinov, Ivan I.; Churakov, Andrei V.; Navasardyan, Mger A.; Acta Crystallographica Section E 73 (2017) 1052–1055; doi:10.1107/S2056989017008568

data_2242227
_publ_section_title
;
 Crystal structure of 4-[(3-methylbut-3-enoyl)oxy]phenyl
 4-<i>n</i>-hexyloxybenzoate
;
_journal_coeditor_code           RK2436
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1052
_journal_page_last               1055
_journal_paper_doi               10.1107/S2056989017008568
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C23 H26 O5'
_chemical_formula_moiety         'C23 H26 O5'
_chemical_formula_sum            'C23 H26 O5'
_chemical_formula_weight         382.44
_chemical_name_common
'4-metacryloxyphenyl 4-<i>n</i>-hexyloxybenzoate'
_chemical_name_systematic
;
4-[(3-Methylbut-3-enoyl)oxy]phenyl 4-<i>n</i>-hexyloxybenzoate
;
_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
;
 Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                99.1910(10)
_cell_angle_beta                 92.7190(10)
_cell_angle_gamma                91.7010(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6805(3)
_cell_length_b                   8.3846(5)
_cell_length_c                   21.4864(12)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.338
_cell_measurement_theta_min      2.495
_cell_volume                     1008.37(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
SMART (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       '\f-- and \w--scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11249
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADAB; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.0431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3849
_reflns_number_total             5330
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2436sup1.cif
_cod_data_source_block           I
_cod_database_code               2242227
_cod_database_fobs_code          2242227