Structure of dimethyl 9-formyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Chen, J.; Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 49 (1993) 2018–2019; doi:10.1107/S010827019300575X

data_2001258
_publ_section_title
;
 Structure of dimethyl
 9-formyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2018
_journal_page_last               2019
_journal_paper_doi               10.1107/S010827019300575X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H16 O5'
_chemical_formula_sum            'C21 H16 O5'
_chemical_formula_weight         348.35
_chemical_melting_point          445.0(10)
_chemical_name_systematic
;
Dimethyl 9-formyl-9,10-dihydro-9,10-ethenoanthracene-
11,12-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_type_scat_source           IntTabIV
_cell_angle_alpha                108.880(10)
_cell_angle_beta                 112.790(10)
_cell_angle_gamma                83.860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1760(10)
_cell_length_b                   12.075(2)
_cell_length_c                   8.0770(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      42
_cell_measurement_theta_min      25
_cell_volume                     865.6(2)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3789
_diffrn_reflns_theta_max         77.7
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.75
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   'analytical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .17
_refine_diff_density_min         -.16
_refine_ls_extinction_coef       1.15E-5
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1985)'
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .104
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_obs         .052
_reflns_number_observed          2045
_reflns_number_total             3520
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            br1045.cif
_cod_data_source_block           RAJ9_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '444-446K' was changed to '445.0(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 '444-446K' was changed to '445.0(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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001258