6-(4-Chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1<i>H</i>,4a<i>H</i>-1,3-oxazino[2,3-<i>d</i>][1,5]benzothiazepin-1-one
Xu, Jiaxi; Jin, Sheng; Zhang, Zeying; Mak, Thomas C. W.; Acta Crystallographica Section C 54 (1998) 1525–1527; doi:10.1107/S0108270198005630

data_2007771
_publ_section_title
6-(4-Chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1<i>H</i>,4a<i>H</i>-1,3-oxazino[2,3-<i>d</i>][1,5]benzothiazepin-1-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1525
_journal_page_last               1527
_journal_paper_doi               10.1107/S0108270198005630
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C31 H24 Cl N O2 S'
_chemical_formula_sum            'C31 H24 Cl N O2 S'
_chemical_formula_weight         510.05
_chemical_melting_point          .182
_chemical_name_common
' 1H-1,3-oxazino[3,2-d][1,5]benzothiazepin-1-one'
_chemical_name_systematic
; 6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-4a,5,6,12-tetrahydro-1H-
1,3-oxazino[3,2-d][1,5]benzothiazepin-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 114.77(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.672(3)
_cell_length_b                   15.430(3)
_cell_length_c                   14.731(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     2615.3(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4829
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.48
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_obs         0.069
_reflns_number_gt                1983
_reflns_number_total             4609
_reflns_observed_criterion       I>6\s(I)
_cod_data_source_file            ta1209.cif
_cod_data_source_block           ta1209
_cod_depositor_comments
;
 Changing the space group from '-P 1' to '-P 2ybc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+0.0005F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2615.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007771