4-(2,4-Dinitrophenylsulfanyl)morpholine
Brito, Iván; López-Rodríguez, Matías; Cárdenas, Alejandro; Vargas, Danitza; Acta Crystallographica Section C 62 (2006) o461–o463; doi:10.1107/S0108270106021524

data_2015502
_publ_section_title
;
 4-(2,4-Dinitrophenylsulfanyl)morpholine
;
_journal_coeditor_code           HJ3013
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o461
_journal_page_last               o463
_journal_paper_doi               10.1107/S0108270106021524
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H11 N3 O5 S'
_chemical_formula_moiety         'C10 H11 N3 O5 S'
_chemical_formula_sum            'C10 H11 N3 O5 S'
_chemical_formula_weight         285.28
_chemical_melting_point          196.4
_chemical_name_systematic
;
4-(2,4-Dinitrophenylsulfanyl)morpholine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.4900(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4280(2)
_cell_length_b                   16.0850(7)
_cell_length_c                   12.1500(6)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.12
_cell_volume                     1245.52(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k  offsets'
_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  0.0861
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7918
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.3584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                2311
_reflns_number_total             2901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3013.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015502
_cod_database_fobs_code          2015502