5-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)isoxazole
Harrity, Joseph P. A.; Adams, Harry; Davies, Mark W.; Wybrow, Robert A.J.; Johnson, Christopher N.; Acta Crystallographica Section C 58 (2002) o168–o169; doi:10.1107/S0108270101017942

data_2012550
_publ_section_title
5-Butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)isoxazole
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o168
_journal_page_last               o169
_journal_paper_doi               10.1107/S0108270101017942
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C22 H32 B N O3'
_chemical_formula_moiety         'C22 H32 B N O3'
_chemical_formula_sum            'C22 H32 B N O3'
_chemical_formula_weight         369.30
_chemical_name_systematic
;
 5-Butyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3-
(2,4,6-trimethylphenyl)-isoxazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.331(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   33.132(6)
_cell_length_b                   9.9664(18)
_cell_length_c                   27.505(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.54
_cell_volume                     8759(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997-2001)'
_computing_data_reduction        'SAINT (Bruker, 1999); SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .1229
_diffrn_reflns_av_sigmaI/netI    .1823
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20283
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .072
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  .577250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         .666
_refine_diff_density_min         -.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      .848
_refine_ls_R_factor_all          .1812
_refine_ls_R_factor_gt           .0631
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1283
_refine_ls_wR_factor_ref         .1721
_reflns_number_gt                2827
_reflns_number_total             7714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1469.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012550
_cod_database_fobs_code          2012550