<i>N</i>-(4-Chloro-2-phenyl-2<i>H</i>-chromen-3-ylmethylene)-<i>N</i>'-[4-(dimethylamino)benzoyl]hydrazide ethanol solvate
Nie, Aihua; Ghosh, Sutapa; Huang, Ziwei; Acta Crystallographica Section E 62 (2006) o1641–o1642; doi:10.1107/S1600536806010956

data_2208490
_publ_section_title
;<i>N</i>-(4-Chloro-2-phenyl-2<i>H</i>-chromen-3-ylmethylene)-<i>N</i>'-[4-(dimethylamino)benzoyl]hydrazide
 ethanol solvate
;
_journal_coeditor_code           AT2021
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1641
_journal_page_last               o1642
_journal_paper_doi               10.1107/S1600536806010956
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C25 H22 Cl N3 O2, C2 H6 O'
_chemical_formula_sum            'C27 H28 Cl N3 O3'
_chemical_formula_weight         477.97
_chemical_name_systematic
4-Dimethylaminobenzoic(4-chloro-2-phenyl-2H-chromen-3-ylmethylene)hydrazide
_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
_cell_angle_alpha                78.409(3)
_cell_angle_beta                 88.988(3)
_cell_angle_gamma                78.532(3)
_cell_formula_units_Z            2
_cell_length_a                   9.710(2)
_cell_length_b                   10.668(2)
_cell_length_c                   12.002(3)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.62
_cell_volume                     1193.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0855P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3233
_reflns_number_total             4200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2208490