<i>tert</i>-Butyl 2-[4-(2-{4-[(<i>tert</i>-butoxycarbonyl)methoxy]-3-methylphenyl}-2-propyl)-2-methylphenoxy]acetate
Ali, Qamar; Yousuf, Sammer; Raza Shah, Muhammad; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) o1750–; doi:10.1107/S1600536810023433

data_2226379
_publ_section_title
;
 <i>tert</i>-Butyl
 2-[4-(2-{4-[(<i>tert</i>-butoxycarbonyl)methoxy]-3-methylphenyl}-2-propyl)-2-methylphenoxy]acetate
;
_journal_coeditor_code           CI5103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1750
_journal_paper_doi               10.1107/S1600536810023433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C29 H40 O6'
_chemical_formula_sum            'C29 H40 O6'
_chemical_formula_weight         484.61
_chemical_name_systematic
;
<i>tert</i>-Butyl 2-[4-(2-{4-[(<i>tert</i>-butoxycarbonyl)methoxy]-
3-methylphenyl}-2-propyl)-2-methylphenoxy]acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                101.7820(10)
_cell_angle_beta                 97.5290(10)
_cell_angle_gamma                94.1560(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3154(6)
_cell_length_b                   12.5589(8)
_cell_length_c                   13.9410(9)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     1405.53(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13784
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.347
_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     318
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0989P)^2^+0.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                4482
_reflns_number_total             6428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5103.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.52(16)
_cod_database_code               2226379
_cod_database_fobs_code          2226379