Bosentan monohydrate
Kaur, Manpreet; Jasinski, Jerry P.; Keeley, Amanda C.; Yathirajan, H. S.; Betz, Richard; Gerber, Thomas; Butcher, Ray J.; Acta Crystallographica Section E 69 (2013) o12–o13; doi:10.1107/S1600536812048969

data_2237235
_publ_section_title
;
 Bosentan monohydrate
;
_journal_coeditor_code           TK5176
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o12
_journal_page_last               o13
_journal_paper_doi               10.1107/S1600536812048969
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C27 H29 N5 O6 S, H2 O'
_chemical_formula_moiety         'C27 H29 N5 O6 S, H2 O'
_chemical_formula_sum            'C27 H31 N5 O7 S'
_chemical_formula_weight         569.63
_chemical_name_systematic
;
4-<i>tert</i>-butyl-<i>N</i>-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-
2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.037(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3393(4)
_cell_length_b                   15.1238(6)
_cell_length_c                   14.6988(4)
_cell_measurement_reflns_used    3219
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.5367
_cell_measurement_theta_min      2.9142
_cell_volume                     2732.45(16)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9563
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.11
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.7903
_exptl_crystal_size_mid          0.4281
_exptl_crystal_size_min          0.2148
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.768
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1185P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                7477
_reflns_number_total             9563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5176.cif
_cod_data_source_block           I
_cod_original_cell_volume        2732.46(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237235
_cod_database_fobs_code          2237235