Isopropyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 50 (1994) 922–924; doi:10.1107/S0108270193014003

data_2009758
_publ_section_title
;
 Isopropyl hydrogen
 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              922
_journal_page_last               924
_journal_paper_doi               10.1107/S0108270193014003
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H18 O4'
_chemical_formula_sum            'C21 H18 O4'
_chemical_formula_weight         334.37
_chemical_melting_point          449.5(5)
_chemical_name_systematic
;
2-Propyl 12-carboxy-9,10-dihydro-9,10-
ethenoanthracene-11-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7860(10)
_cell_length_b                   15.0990(10)
_cell_length_c                   13.291(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      38
_cell_measurement_theta_min      23
_cell_volume                     3368.6(6)
_computing_cell_refinement       TEXSAN
_computing_data_collection
;
TEXRAY (Molecular Structure Corporation, 1990)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3578
_diffrn_reflns_theta_max         77.7
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.70
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .27
_refine_diff_density_min         -.31
_refine_ls_extinction_coef       '1.4(2) x 10^-6^'
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    'xyzBfor 12 H atoms, 6 methyl H fixed'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     '279 (including 48 H parameters)'
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .122
_refine_ls_R_factor_obs          .055
_refine_ls_shift/esd_max         .01
_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         .081
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          2067
_reflns_number_total             3578
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            bk1006.cif
_cod_data_source_block           raj13_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '449-450K' was changed to '449.5(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 '449-450K' was changed to '449.5(5)'
- 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_original_cell_volume        3369.0(10)
_cod_database_code               2009758