<i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide monohydrate
Aubert, Emmanuel; Thuaud, Frédéric; Ribeiro, Nigel; Désaubry, Laurent; Espinosa, Enrique; Acta Crystallographica Section E 69 (2013) o52–o53; doi:10.1107/S1600536812049641

data_2237128
_publ_section_title
;
 <i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide
 monohydrate
;
_journal_coeditor_code           BX2432
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o52
_journal_page_last               o53
_journal_paper_doi               10.1107/S1600536812049641
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H24 Br N O5, H2 O1'
_chemical_formula_moiety         'C26 H24 Br N O5, H2 O1'
_chemical_formula_sum            'C26 H26 Br N O6'
_chemical_formula_weight         528.39
_chemical_name_systematic
;<i>N</i>-[3a-(4-Bromophenyl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1<i>H</i>-cyclopenta[<i>b</i>]benzofuran-1-yl]formamide
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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.537(2)
_cell_angle_beta                 73.495(2)
_cell_angle_gamma                73.898(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5941(2)
_cell_length_b                   12.1107(4)
_cell_length_c                   12.6642(3)
_cell_measurement_reflns_used    17225
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      76.3770
_cell_measurement_theta_min      3.7845
_cell_volume                     1166.98(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24473
_diffrn_reflns_theta_full        76.57
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived from
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3412
_exptl_crystal_size_mid          0.2593
_exptl_crystal_size_min          0.0721
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.1295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                4814
_reflns_number_total             4860
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2432.cif
_cod_data_source_block           I
_cod_original_cell_volume        1166.98(5)
_cod_database_code               2237128
_cod_database_fobs_code          2237128