(<i>E</i>)-<i>N</i>'-{7-Methoxyspiro[chromeno[4,3-<i>d</i>]thiazole-4,1'-cyclohexan]-2-yl}-<i>N</i>,<i>N</i>-dimethylacetimidamide
Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni; Vyas, Poorvesh M.; Joshi, Mihir J.; Menpara, Kalpesh M.; Ladva, Kartik D.; Acta Crystallographica Section E 67 (2011) o2855–o2856; doi:10.1107/S1600536811040359

data_2232381
_publ_section_title
;
 (<i>E</i>)-<i>N</i>'-{7-Methoxyspiro[chromeno[4,3-<i>d</i>]thiazole-4,1'-cyclohexan]-2-yl}-<i>N</i>,<i>N</i>-dimethylacetimidamide
;
_journal_coeditor_code           LH5340
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2855
_journal_page_last               o2856
_journal_paper_doi               10.1107/S1600536811040359
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H25 N3 O2 S'
_chemical_formula_moiety         'C20 H25 N3 O2 S'
_chemical_formula_sum            'C20 H25 N3 O2 S'
_chemical_formula_weight         371.49
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-{7-Methoxyspiro[chromeno[4,3-<i>d</i>]thiazole-
4,1'-cyclohexan]-2-yl}-<i>N</i>,<i>N</i>-dimethylacetimidamide
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2510(2)
_cell_length_b                   20.0273(4)
_cell_length_c                   10.7301(2)
_cell_measurement_reflns_used    24440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0441
_cell_measurement_theta_min      3.5248
_cell_volume                     1987.78(7)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       \w
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            56290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0521P)^2^+0.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                2835
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5340.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232381
_cod_database_fobs_code          2232381