Diethyl 5-bromo-4,7-dimethoxyindan-2,2-dicarboxylate
Peter Hammershøj; Jørn B. Christensen; Acta Crystallographica Section E 61 (2005) o3278–o3280; doi:10.1107/S1600536805028321

data_2206906
_publ_section_title
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 Diethyl 5-bromo-4,7-dimethoxyindan-2,2-dicarboxylate
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_journal_coeditor_code           CI6633
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3278
_journal_page_last               o3280
_journal_paper_doi               10.1107/S1600536805028321
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H21 Br O6'
_chemical_formula_moiety         'C17 H21 Br O6'
_chemical_formula_sum            'C17 H21 Br O6'
_chemical_formula_weight         401.24
_chemical_melting_point          87.0(10)
_chemical_name_systematic
;
Diethyl 5-bromo-4,7-dimethoxyindan-2,2-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.782(5)
_cell_angle_beta                 77.534(7)
_cell_angle_gamma                73.395(5)
_cell_formula_units_Z            4
_cell_length_a                   11.1440(8)
_cell_length_b                   11.1630(7)
_cell_length_c                   15.7690(14)
_cell_measurement_reflns_used    45017
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      1.35
_cell_volume                     1799.7(2)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72293
_diffrn_reflns_theta_full        32.96
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   'Gaussian integration'
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.647
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         13426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0247P)^2^+1.4569P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                11251
_reflns_number_total             13426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6633.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '86-88' was changed to '87.0(10)' -
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 '86-88' was changed to '87.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206906
_cod_database_fobs_code          2206906