3-Butyl-1<i>H</i>-isochromene-1-thione
Venkatesha R. Hathwar; P. Manivel; Nawaz Khan, F.; Guru Row, T. N.; Acta Crystallographica Section E 63 (2007) o3708–o3708; doi:10.1107/S1600536807037683

data_2215126
_publ_section_title
;
 3-Butyl-1<i>H</i>-isochromene-1-thione
;
_journal_coeditor_code           HB2499
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3708
_journal_page_last               o3708
_journal_paper_doi               10.1107/S1600536807037683
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H14 O S'
_chemical_formula_moiety         'C13 H14 O S'
_chemical_formula_structural     'C13 H14 O S'
_chemical_formula_sum            'C13 H14 O S'
_chemical_formula_weight         218.31
_chemical_name_systematic
;
3-Butyl-1H-isochromene-1-thione
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.0320(10)
_cell_angle_beta                 76.7130(10)
_cell_angle_gamma                62.9240(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8699(6)
_cell_length_b                   8.5840(6)
_cell_length_c                   9.8083(7)
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.67
_cell_volume                     573.75(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>,
1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6031
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0594P)^2^+0.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1777
_reflns_number_total             2249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2499.cif
_cod_data_source_block           I
_cod_database_code               2215126
_cod_database_fobs_code          2215126