Dimethyl 9-[(<i>S</i>)-(–)-<i>N</i>-acetylalanyloxy]methyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, Phani Raj; Trotter, James; Acta Crystallographica Section C 50 (1994) 276–278; doi:10.1107/S0108270193008881

data_2009437
_publ_section_title
;Dimethyl
 9-[(<i>S</i>)-(--)-<i>N</i>-acetylalanyloxy]methyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              276
_journal_page_last               278
_journal_paper_doi               10.1107/S0108270193008881
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H25 N O7'
_chemical_formula_sum            'C26 H25 N O7'
_chemical_formula_weight         463.49
_chemical_melting_point          453.5(5)
_chemical_name_systematic
;
Dimethyl 9-[(S)-(-)-N-acetylalanyloxy]methyl-
9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           TEXSAN
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.914(4)
_cell_length_b                   14.3450(10)
_cell_length_c                   8.6220(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39
_cell_measurement_theta_min      25
_cell_volume                     2339.3(6)
_computing_data_collection
' TEXSAN (Molecular Structure Corporation, 1990)'
_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       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2818
_diffrn_reflns_theta_max         77.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   'no absorption corrections'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.31E-5
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1990)'
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_hydrogen_treatment    'H-atom parameters refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     '308 (plus 100 H parameters)'
_refine_ls_number_reflns         1941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.02
_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         0.051
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1941
_reflns_number_total             2818
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            br1047.cif
_cod_data_source_block           raj10_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_chemical_melting_point' value '453-454K' was changed to '453.5(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 '453-454K' was changed to '453.5(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        2339.3(5)
_cod_database_code               2009437