2-Amino-3-cyano-4-(2,4-dichlorophenyl)-8-methylpyrano[3,2-<i>c</i>]pyran-5(4<i>H</i>)-one ethanol solvate
Daqing Shi; Lihui Niu; Xiangshan Wang; Qiya Zhuang; Yong Zhang; Acta Crystallographica Section E 60 (2004) o1995–o1997; doi:10.1107/S1600536804025127

data_2204554
_publ_section_title
;2-Amino-3-cyano-4-(2,4-dichlorophenyl)-8-methylpyrano[3,2-<i>c</i>]pyran-5(4<i>H</i>)-one
 ethanol solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1995
_journal_page_last               o1997
_journal_paper_doi               10.1107/S1600536804025127
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C16 H10 Cl2 N2 O3, C2 H6 O'
_chemical_formula_moiety         'C16 H10 Cl2 N2 O3, C2 H6 O'
_chemical_formula_sum            'C18 H16 Cl2 N2 O4'
_chemical_formula_weight         395.23
_chemical_melting_point          503.5(5)
_chemical_name_systematic
;
2-Amino-3-cyano-4-(2,4-dichlorophenyl)-8-methylpyrano[3,2-c]pyran-5(4H)-one
ethanol solvate
;
_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                63.905(10)
_cell_angle_beta                 75.826(14)
_cell_angle_gamma                80.288(15)
_cell_formula_units_Z            2
_cell_length_a                   9.2879(12)
_cell_length_b                   10.4526(12)
_cell_length_c                   11.0678(10)
_cell_measurement_reflns_used    3571
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     933.3(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9269
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.4955P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                2985
_reflns_number_total             3403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6419.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '503-504' was changed to '503.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '503-504' was changed to '503.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        933.29(18)
_cod_database_code               2204554
_cod_database_fobs_code          2204554