α-(2<i>H</i>-1-Benzopyran-2-ylidene)-α-(methylthio)acetonitrile, a Chromylidene Acetonitrile
Pochat, Francis; L'Haridon, Paul; Acta Crystallographica Section C 54 (1998) 531–533; doi:10.1107/S0108270197015874

data_2007178
_publ_section_title
;
 \a-(2<i>H</i>-1-Benzopyran-2-ylidene)-\a-(methylthio)acetonitrile, a
 Chromylidene Acetonitrile
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1107/S0108270197015874
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         C~12~H~9~NOS
_chemical_formula_sum            'C12 H9 N O S'
_chemical_formula_weight         215.28
_chemical_name_systematic
' 2H-1-benzopyran-2-[cyano(methylthio)methylene]'
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.32(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.430(4)
_cell_length_b                   18.453(2)
_cell_length_c                   7.686(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1047.4(7)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2291
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.262
_refine_ls_extinction_coef       '1.7(4)\\times 10^-7^'
_refine_ls_extinction_method     'Becker & Coppens (1975)'
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1229
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo)^2^+(0.07Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_observed          1229
_reflns_number_total             2135
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            jz1258.cif
_cod_data_source_block           I
_cod_original_cell_volume        1047.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H9 NOS'
_cod_database_code               2007178