Methyl 3-[3-<i>tert</i>-butyl-5-(6-chloro-1-oxybenzotriazol-2-yl)-4-hydroxyphenyl]propionate
Wen, Hui-Liang; Chen, Yun-Hua; Hu, Hai-Wei; Zhou, Xiao-Ying; Liu, Chong-Bo; Acta Crystallographica Section E 62 (2006) o4702–o4703; doi:10.1107/S1600536806038578

data_2210820
_publ_section_title
;Methyl
 3-[3-<i>tert</i>-butyl-5-(6-chloro-1-oxybenzotriazol-2-yl)-4-hydroxyphenyl]propionate
;
_journal_coeditor_code           WW2032
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4702
_journal_page_last               o4703
_journal_paper_doi               10.1107/S1600536806038578
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H22 Cl1 N3 O4'
_chemical_formula_moiety         'C20 H22 Cl1 N3 O4'
_chemical_formula_sum            'C20 H22 Cl N3 O4'
_chemical_formula_weight         403.86
_chemical_name_systematic
;Methyl
3-[3-tert-butyl-5-(6-chloro-1-oxybenzotriazol-2-yl)-4-hydroxyphenyl]propionate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.438(6)
_cell_length_b                   9.798(7)
_cell_length_c                   24.375(15)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.24
_cell_volume                     2015(2)
_computing_cell_refinement       <i>SMART</i>
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10090
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.640329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.0212(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.5063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2157
_reflns_number_total             3567
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H22 Cl1 N3 O4'
_cod_database_code               2210820
_cod_database_fobs_code          2210820