2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile propan-2-one monosolvate
Mohamed, Shaaban K.; Akkurt, Mehmet; Tahir, Muhammad N.; Abdelhamid, Antar A.; Albayati, Mustafa R.; Acta Crystallographica Section E 68 (2012) o1965–o1966; doi:10.1107/S1600536812024142

data_2235317
_publ_section_title
;
 2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
 propan-2-one monosolvate
;
_journal_coeditor_code           XU5550
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1965
_journal_page_last               o1966
_journal_paper_doi               10.1107/S1600536812024142
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H17 Cl N2 O2 , C3 H6 O'
_chemical_formula_moiety         'C18 H17 Cl N2 O2, C3 H6 O'
_chemical_formula_sum            'C21 H23 Cl N2 O3'
_chemical_formula_weight         386.86
_chemical_name_systematic
;
2-Amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-
chromene-3-carbonitrile propan-2-one monosolvate
;
_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                84.4460(10)
_cell_angle_beta                 82.546(2)
_cell_angle_gamma                78.6250(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1707(2)
_cell_length_b                   9.4386(2)
_cell_length_c                   13.5192(4)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      2.2
_cell_volume                     1010.76(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16320
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0552P)^2^+0.2106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                3390
_reflns_number_total             4769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5550.cif
_cod_data_source_block           I
_cod_database_code               2235317
_cod_database_fobs_code          2235317