4-[(<i>Z</i>)-(2-Ethoxy-4-oxochroman-3-ylidene)methylamino]benzenesulfonamide monohydrate
Mariya-al-Rashida; Tahir, M. Nawaz; Nagra, Saeed Ahmad; Imran, Muhammed; Iqbal, Javed; Acta Crystallographica Section E 65 (2009) o1818–o1819; doi:10.1107/S1600536809026154

data_2222734
_publ_section_title
;4-[(<i>Z</i>)-(2-Ethoxy-4-oxochroman-3-ylidene)methylamino]benzenesulfonamide
 monohydrate
;
_journal_coeditor_code           HK2734
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1818
_journal_page_last               o1819
_journal_paper_doi               10.1107/S1600536809026154
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H18 N2 O5 S, H2 O'
_chemical_formula_moiety         'C18 H18 N2 O5 S, H2 O'
_chemical_formula_sum            'C18 H20 N2 O6 S'
_chemical_formula_weight         392.42
_chemical_name_systematic
;
4-[(<i>Z</i>)-(2-Ethoxy-4-oxochroman-3-ylidene)methylamino]benzenesulfonamide
monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.480(5)
_cell_angle_beta                 97.049(4)
_cell_angle_gamma                96.731(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2727(6)
_cell_length_b                   10.0166(8)
_cell_length_c                   11.5830(9)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      2.44
_cell_volume                     919.77(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.215
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0427P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2022
_reflns_number_total             4729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2734.cif
_cod_data_source_block           I
_cod_database_code               2222734
_cod_database_fobs_code          2222734