Ethyl 2-{(2<i>Z</i>)-2-[(1-naphthylsulfonyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}acetate monohydrate
Navarrete-Vázquez, Gabriel; Morales-Vilchis, Guadalupe; Estrada-Soto, Samuel; Rodríguez-López, Verónica; Tlahuext, Hugo; Acta Crystallographica Section E 66 (2010) o2744–; doi:10.1107/S1600536810039279

data_2227720
_publ_section_title
;
 Ethyl
 2-{(2<i>Z</i>)-2-[(1-naphthylsulfonyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}acetate
 monohydrate
;
_journal_coeditor_code           JH2215
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2744
_journal_paper_doi               10.1107/S1600536810039279
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H16 N2 O4 S2, H2 O'
_chemical_formula_moiety         'C17 H16 N2 O4 S2, H2 O'
_chemical_formula_sum            'C17 H18 N2 O5 S2'
_chemical_formula_weight         394.45
_chemical_melting_point          371
_chemical_name_systematic
;
Ethyl 2-{(2<i>Z</i>)-2-[(1-naphthylsulfonyl)imino]-2,3-dihydro-
1,3-thiazol-4-yl}acetate monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.582(6)
_cell_length_b                   7.9657(17)
_cell_length_c                   15.676(3)
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.60
_cell_volume                     3693.9(13)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2008)'
_computing_publication_material
;
PLATON (Spek, 2009), DIAMOND (Bergerhoff <i>et al.</i>, 1996)
and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL-NT (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-NT (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33131
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+1.2945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2488
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jh2215.cif
_cod_data_source_block           I
_cod_original_cell_volume        3694.0(14)
_cod_original_sg_symbol_Hall     '-P 2n 2ab '
_cod_database_code               2227720
_cod_database_fobs_code          2227720