3-(4-<i>tert</i>-Butyl-2,6-dimethyl-3,5-dinitrobenzoyl)-1,1-bis(methylsulfanyl)prop-2-en-1-one
Liao, Jiang-Peng; Zhang, Ti; Yu, Chu-Yi; Huang, Zhi-Tang; Acta Crystallographica Section E 62 (2006) o4537–o4538; doi:10.1107/S1600536806037214

data_2210632
_publ_section_title
3-(4-<i>tert</i>-Butyl-2,6-dimethyl-3,5-dinitrobenzoyl)-1,1-bis(methylsulfanyl)prop-2-en-1-one
_journal_coeditor_code           HB2143
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4537
_journal_page_last               o4538
_journal_paper_doi               10.1107/S1600536806037214
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H22 N2 O5 S2'
_chemical_formula_moiety         'C17 H22 N2 O5 S2'
_chemical_formula_sum            'C17 H22 N2 O5 S2'
_chemical_formula_weight         398.49
_chemical_melting_point          495
_chemical_name_common
;
(4-Tert-butyl-2,6-dimethyl-3,5-dinitro)-Benzoyl Ketene Dimethylmercaptal
;
_chemical_name_systematic
;
3-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrobenzoyl)-
1,1-bis(methylsulfanyl)prop-2-en-1-one
;
_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
_cell_angle_alpha                67.272(4)
_cell_angle_beta                 71.840(4)
_cell_angle_gamma                82.758(4)
_cell_formula_units_Z            2
_cell_length_a                   8.657(2)
_cell_length_b                   10.193(3)
_cell_length_c                   12.561(3)
_cell_measurement_reflns_used    1415
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.48
_cell_volume                     971.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                2092
_reflns_number_total             3403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        971.5(4)
_cod_database_code               2210632
_cod_database_fobs_code          2210632