(<i>E</i>)-<i>N</i>-[Cyclopentyl(morpholin-4-yl)methylidene]-4-fluorobenzenesulfonamide
Efimov, Ilya; Slepukhin, Pavel; Beliaev, Nikolai; Bakulev, Vasiliy; IUCrData 1 (2016) x160013–; doi:10.1107/S2414314616000134

data_1542452
_publ_section_title
;
 (<i>E</i>)-<i>N</i>-[Cyclopentyl(morpholin-4-yl)methylidene]-4-fluorobenzenesulfonamide
;
_journal_coeditor_code           HB4006
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160013
_journal_paper_doi               10.1107/S2414314616000134
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H21 F N2 O3 S'
_chemical_formula_moiety         'C16 H21 F N2 O3 S'
_chemical_formula_sum            'C16 H21 F N2 O3 S'
_chemical_formula_weight         340.41
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-[Cyclopentyl(morpholin-4-yl)methylidene]-4-fluorobenzenesulfonamide
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.768(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5613(7)
_cell_length_b                   16.4245(13)
_cell_length_c                   8.8730(6)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      2.7570
_cell_volume                     1604.5(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 15.9555
_diffrn_measured_fraction_theta_full 0.9529
_diffrn_measured_fraction_theta_max 0.9529
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6974
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                2323
_reflns_number_total             3391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4006sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542452.cif.'
_cod_database_code               1542452
_cod_database_fobs_code          1542452