Crystal structure of isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate
Mohandas, T.; Kumar, C. Udhaya; Devi, S. Aruna; Prakasam, B. Arul; Sakthivel, P.; Vidhyasagar, T.; Acta Crystallographica Section E 71 (2015) o101–o102; doi:10.1107/S2056989015000079

data_2240374
_publ_section_title
;
 Crystal structure of isobutyl
 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate
;
_journal_coeditor_code           HB7341
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o101
_journal_page_last               o102
_journal_paper_doi               10.1107/S2056989015000079
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H24 Cl N3 O3'
_chemical_formula_moiety         'C21 H24 Cl N3 O3'
_chemical_formula_sum            'C21 H24 Cl N3 O3'
_chemical_formula_weight         401.88
_chemical_name_systematic
'Isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6836(16)
_cell_length_b                   15.2523(13)
_cell_length_c                   9.3283(8)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.34
_cell_volume                     2155.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w & \f scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+1.1568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2173
_reflns_number_gt                3062
_reflns_number_total             5524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7341sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240374
_cod_database_fobs_code          2240374