2-(1,3-Dithian-2-yl)benzaldehyde and <i>N</i>-{2-[2-(1,3-dioxan-2-yl)phenoxy]ethyl}phthalimide
Jene, Paul G.; Ibers, James A.; Acta Crystallographica Section C 56 (2000) 705–707; doi:10.1107/S010827010000353X

data_2010982
_publ_section_title
;
 2-(1,3-Dithian-2-yl)benzaldehyde and
 <i>N</i>-{2-[2-(1,3-dioxan-2-yl)phenoxy]ethyl}phthalimide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              705
_journal_page_last               707
_journal_paper_doi               10.1107/S010827010000353X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C11 H12 O S2'
_chemical_formula_weight         224.33
_chemical_melting_point          361.5(5)
_chemical_name_systematic
;
2-(1,3-dithian-2-yl)benzaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.68(3)
_cell_angle_beta                 88.01(3)
_cell_angle_gamma                80.77(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6363(13)
_cell_length_b                   8.1836(16)
_cell_length_c                   10.468(2)
_cell_measurement_reflns_used    2850
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.671
_cell_volume                     529.4(2)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full .877
_diffrn_measured_fraction_theta_max .877
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3410
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    .465
_exptl_absorpt_correction_T_max  .896
_exptl_absorpt_correction_T_min  .845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SHELXTL/PC; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .30
_refine_diff_density_max         .66
_refine_diff_density_min         -.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.07
_refine_ls_R_factor_all          .041
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2201
_reflns_number_total             2363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1516.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '361.0-362.0' was changed to
'361.5(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '361.0-362.0' was changed to
'361.5(5)' - the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        529.45(18)
_cod_database_code               2010982
_cod_database_fobs_code          2010982