Crystal structure of cafenstrole
Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho; Acta Crystallographica Section E 71 (2015) o614–; doi:10.1107/S2056989015013869

data_2240975
_publ_section_title
;
 Crystal structure of cafenstrole
;
_journal_coeditor_code           HG5453
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o614
_journal_paper_doi               10.1107/S2056989015013869
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C16 H22 N4 O3 S'
_chemical_formula_moiety         'C16 H22 N4 O3 S'
_chemical_formula_sum            'C16 H22 N4 O3 S'
_chemical_formula_weight         350.43
_chemical_melting_point          390
_chemical_name_common            cafenstrole
_chemical_name_systematic
<i>N</i>,<i>N</i>-Diethyl-3-mesitylsulfonyl-1<i>H</i>-1,2,4-triazole-1-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.290(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2800(3)
_cell_length_b                   8.0410(4)
_cell_length_c                   30.1792(13)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.62
_cell_volume                     1759.12(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         1.355
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.5378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2760
_reflns_number_total             3385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5453sup1.cif
_cod_data_source_block           I
_cod_database_code               2240975
_cod_database_fobs_code          2240975
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              98196
_shelx_res_checksum              91098