10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-11<i>H</i>-[1]benzopyrano[6,7,8-<i>ij</i>]-quinoliz-11-one
Jerry P. Jasinski; Yu Li; Acta Crystallographica Section E 58 (2002) o1312–o1314; doi:10.1107/S1600536802019517

data_2201619
_publ_section_title
10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-11<i>H</i>-[1]benzopyrano[6,7,8-<i>ij</i>]-quinoliz-11-one
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1312
_journal_page_last               o1314
_journal_paper_doi               10.1107/S1600536802019517
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C22 H18 N2 O2 S1'
_chemical_formula_moiety         'C22 H18 N2 O2 S1'
_chemical_formula_sum            'C22 H18 N2 O2 S'
_chemical_formula_weight         374.44
_chemical_name_common            'Coumarin 545'
_chemical_name_systematic
;
10-(1,3-Benzothiazol-2-yl)-2,3,6,7-tetrahydro-1H,5H-11H-
[1]benzopyrano[6,7,8-ij]-quinoliz-11-one1
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.915(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2528(18)
_cell_length_b                   11.702(2)
_cell_length_c                   13.263(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      18.77
_cell_volume                     1776.4(5)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1998)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1998)
;
_computing_molecular_graphics
;
TEXSAN
;
_computing_publication_material
;
TEXSAN
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4241
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0504P)^2^+1.155P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                2088
_reflns_number_total             4057
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6116.cif
_cod_data_source_block           I
_cod_original_cell_volume        1776.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C22 H18 N2 O2 S1'
_cod_database_code               2201619
_cod_database_fobs_code          2201619