Di-<i>tert</i>-butyl 2,2'-(biphenyl-2,2'-diyldioxy)diacetate
Ali, Qamar; Ibad, Farooq; Shah, Muhammad Raza; VanDerveer, Donald; Acta Crystallographica Section E 64 (2008) o1408–; doi:10.1107/S1600536808019764

data_2218984
_publ_section_title
;
 Di-<i>tert</i>-butyl 2,2'-(biphenyl-2,2'-diyldioxy)diacetate
;
_journal_coeditor_code           EZ2127
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1408
_journal_paper_doi               10.1107/S1600536808019764
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C24 H30 O6'
_chemical_formula_moiety         'C24 H30 O6'
_chemical_formula_sum            'C24 H30 O6'
_chemical_formula_weight         414.48
_chemical_name_systematic
;
Di-tert-butyl 2,2'-(biphenyl-2,2'-diyldioxy)diacetate
;
_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           SHELXL97
_cell_angle_alpha                67.36(3)
_cell_angle_beta                 82.11(3)
_cell_angle_gamma                82.68(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7458(15)
_cell_length_b                   12.112(2)
_cell_length_c                   13.480(3)
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.3449
_cell_measurement_theta_min      2.9930
_cell_volume                     1152.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Rigaku Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8742
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
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_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
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_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4191
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0624P)^2^+0.3008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                3687
_reflns_number_total             4191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2127.cif
_cod_data_source_block           I
_cod_original_cell_volume        1152.3(4)
_cod_database_code               2218984
_cod_database_fobs_code          2218984