Dimethyl 2,2'-({2,2'-methylenebis[6-(2<i>H</i>-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
Qadri, Tahir; Anis, Itrat; Shah, M. R.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o722–; doi:10.1107/S1600536811006362

data_2229566
_publ_section_title
;
 Dimethyl
 2,2'-({2,2'-methylenebis[6-(2<i>H</i>-benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-2,1-phenylene]}dioxy)diacetate
;
_journal_coeditor_code           ZS2091
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o722
_journal_paper_doi               10.1107/S1600536811006362
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C47 H58 N6 O6'
_chemical_formula_moiety         'C47 H58 N6 O6'
_chemical_formula_sum            'C47 H58 N6 O6'
_chemical_formula_weight         802.99
_chemical_name_systematic
;
Dimethyl
2,2'-({2,2'-methylenebis[6-(2<i>H</i>-benzotriazol-2-yl)-4-(2,4,4-
trimethylpentan-2-yl)-2,1-phenylene]}dioxy)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           SHELXL-97
_cell_angle_alpha                113.881(3)
_cell_angle_beta                 113.983(3)
_cell_angle_gamma                95.343(2)
_cell_formula_units_Z            6
_cell_length_a                   19.4751(6)
_cell_length_b                   19.7067(6)
_cell_length_c                   20.6938(7)
_cell_measurement_reflns_used    12624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3305
_cell_measurement_theta_min      2.1500
_cell_volume                     6311.7(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_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      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55060
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1642
_refine_ls_number_reflns         27973
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0603P)^2^+2.8599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                17926
_reflns_number_total             27973
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2091.cif
_cod_data_source_block           I
_cod_original_cell_volume        6311.7(3)
_cod_database_code               2229566
_cod_database_fobs_code          2229566