<i>N</i>-(3-Chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enamide
Xian-Ming Zheng; Wei-Xiao Hu; Feng Xu; Acta Crystallographica Section E 63 (2007) o1317–o1318; doi:10.1107/S1600536807006873

data_2212646
_publ_section_title
<i>N</i>-(3-Chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enamide
_journal_coeditor_code           NC2026
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1317
_journal_page_last               o1318
_journal_paper_doi               10.1107/S1600536807006873
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H12 Cl N3 O5'
_chemical_formula_moiety         'C17 H12 Cl N3 O5'
_chemical_formula_sum            'C17 H12 Cl N3 O5'
_chemical_formula_weight         373.75
_chemical_name_systematic
N-(3-Chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enamide
_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                99.040(5)
_cell_angle_beta                 108.302(5)
_cell_angle_gamma                102.979(5)
_cell_formula_units_Z            2
_cell_length_a                   8.166(3)
_cell_length_b                   10.320(4)
_cell_length_c                   10.696(4)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.108
_cell_measurement_theta_min      2.553
_cell_volume                     808.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3460
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0912
_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^)+(0.1983P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2564
_reflns_number_gt                2144
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P  1'
_cod_database_code               2212646
_cod_database_fobs_code          2212646