Methyl 12-bromo-13,14-(thiodinitrilo)deisopropyldehydroabietate
Lin, Ning; Wang, Heng-Shan; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) o3426–o3427; doi:10.1107/S1600536806027450

data_2210033
_publ_section_title
;
 Methyl 12-bromo-13,14-(thiodinitrilo)deisopropyldehydroabietate
;
_journal_coeditor_code           XU2081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3426
_journal_page_last               o3427
_journal_paper_doi               10.1107/S1600536806027450
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H21 Br N2 O2 S'
_chemical_formula_moiety         'C18 H21 Br N2 O2 S'
_chemical_formula_sum            'C18 H21 Br N2 O2 S'
_chemical_formula_weight         409.34
_chemical_name_common
;
Methyl 12-bromo-13,14-(2,1,3)-thiadiazolyl-deisopropyldehydroabietate
;
_chemical_name_systematic
;
Methyl 12-bromo-13,14-(thiodiimino)deisopropyldehydroabietate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.738(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.847(2)
_cell_length_b                   12.1800(10)
_cell_length_c                   7.1222(7)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      2.9
_cell_volume                     1770.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART 1000 area-detector'
_diffrn_measurement_method       '\f and \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  0.019
_diffrn_reflns_av_sigmaI/netI    0.058
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4679
_diffrn_reflns_theta_full        25.3
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_min         2.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983), with 1368 Friedel pairs'
_refine_ls_abs_structure_Flack   0.050(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.91
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0522P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                2244
_reflns_number_total             3068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1770.5(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2210033
_cod_database_fobs_code          2210033