Structure of 2,7,7-trimethyl-5,6,7,8-tetrahydro-4<i>H</i>-furo[3,2-<i>c</i>]azepine-4-thione
Soriano-García, M.; Cortés C., E.; Cortés R., E.; Avila Z., J. G.; Domínguez T., A.; Acta Crystallographica Section C 49 (1993) 1637–1638; doi:10.1107/S010827019300188X

data_2001388
_publ_section_title
;Structure of
 2,7,7-trimethyl-5,6,7,8-tetrahydro-4<i>H</i>-furo[3,2-<i>c</i>]azepine-4-thione
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1637
_journal_page_last               1638
_journal_paper_doi               10.1107/S010827019300188X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H15 N O S'
_chemical_formula_weight         209.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                91.89(3)
_cell_angle_beta                 99.97(4)
_cell_angle_gamma                89.65(4)
_cell_formula_units_Z            4
_cell_length_a                   10.359(5)
_cell_length_b                   10.861(5)
_cell_length_c                   9.947(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.05
_cell_measurement_theta_min      4.5
_cell_volume                     1101.6(9)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24211
_diffrn_reflns_theta_max         110
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  40
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.29
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       Cubes
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.39
_refine_ls_goodness_of_fit_obs   1.06
_refine_ls_number_parameters     259
_refine_ls_number_reflns         1898
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^F + 0.0054F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          1898
_reflns_number_total             2257
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            ha1036.cif
_cod_data_source_block           ha1036_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^F + 0.0054F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.0054F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1102.0(10)
_cod_database_code               2001388