(<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine hemihydrate
Loughzail, Mohamed; Adardour, Mohamed; Dahaoui, Slimane; Baouid, Abdesselam; IUCrData 2 (2017) x171070–; doi:10.1107/S2414314617010707

data_1546707
_publ_section_title
;
 (<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
 hemihydrate
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171070
_journal_paper_doi               10.1107/S2414314617010707
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C23 H20 N2, 0.5H2 O1'
_chemical_formula_moiety         'C23 H20 N2, 0.5(H2 O1)'
_chemical_formula_sum            'C23 H21 N2 O0.5'
_chemical_formula_weight         333.42
_chemical_name_systematic
;
(<i>E</i>)-2-Phenyl-4-styryl-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.835(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.1001(8)
_cell_length_b                   6.7624(2)
_cell_length_c                   24.5714(7)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.5
_cell_measurement_theta_min      3.7
_cell_volume                     3549.8(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014(Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1476
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31210
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_min         3.722
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2111
_exptl_crystal_size_mid          0.1581
_exptl_crystal_size_min          0.0368
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.00032(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+0.8126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                2831
_reflns_number_total             3649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4018sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C23 H21 N2 O0.50'
_cod_database_code               1546707
_cod_database_fobs_code          1546707
_shelx_hkl_checksum              74118
_shelx_res_checksum              6720