<i>N</i>-[(2<i>Z</i>,4<i>Z</i>)-4-Benzylidene-6-chloro-1,4-dihydropyrido[2,3-<i>d</i>][1,3]thiazin-2-ylidene]benzamide
Fernandes, Manuel A.; Levendis, Demetrius C.; Reid, David H.; Acta Crystallographica Section E 68 (2012) o2346–; doi:10.1107/S1600536812029741

data_2235932
_publ_section_title
;
 <i>N</i>-[(2<i>Z</i>,4<i>Z</i>)-4-Benzylidene-6-chloro-1,4-dihydropyrido[2,3-<i>d</i>][1,3]thiazin-2-ylidene]benzamide
;
_journal_coeditor_code           NK2159
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2346
_journal_paper_doi               10.1107/S1600536812029741
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H14 Cl N3 O S'
_chemical_formula_moiety         'C21 H14 Cl N3 O S'
_chemical_formula_sum            'C21 H14 Cl N3 O S'
_chemical_formula_weight         391.86
_chemical_name_systematic
;
<i>N</i>-[(2<i>Z</i>,4<i>Z</i>)-4-Benzylidene-6-chloro-1,4-
dihydropyrido[2,3-<i>d</i>][1,3]thiazin-2-ylidene]benzamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.227(2)
_cell_angle_beta                 98.427(2)
_cell_angle_gamma                103.7680(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2372(2)
_cell_length_b                   8.3977(3)
_cell_length_c                   15.7467(6)
_cell_measurement_reflns_used    6485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.75
_cell_volume                     892.85(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2009), Mercury (Macrae <i>et al.</i>, 2008) and
SCHAKAL99
(Keller, 1999)
;
_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      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18107
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.2776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                3538
_reflns_number_total             3894
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2159.cif
_cod_data_source_block           I
_cod_database_code               2235932
_cod_database_fobs_code          2235932