12-Methyl-9-hydroxymethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate lactone
Chen, Jianxin; Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Acta Crystallographica Section C 50 (1994) 576–578; doi:10.1107/S0108270193010820

data_2009600
_publ_section_title
;12-Methyl-9-hydroxymethyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
 lactone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270193010820
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H14 O4'
_chemical_formula_sum            'C20 H14 O4'
_chemical_formula_weight         318.33
_chemical_name_systematic
;
12-Methyl 9-hydroxymethyl-9,10-dihydro-9,10-ethenoanthracene-
11,12-dicarboxylate lactone
OR
Methyl 3,5-dihydro-3-oxo-1H-5,9b[1',2']benzenonaphtho[1,2-c]furan-
4-carboxylate
;
_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 package'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3490(10)
_cell_length_b                   16.6200(10)
_cell_length_c                   8.9933(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      47
_cell_measurement_theta_min      37
_cell_volume                     1546.9(2)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (TEXSAN; Molecular Structure Corporation, 1990)'
_computing_data_reduction
; TEXSAN. TEXSAN includes modified versions of MITHRIL (Gilmore, 1984),
ORFLS (Busing, Martin & Levy, 1962),
ORTEP (Johnson, 1976), with scattering factors (International Tables for
X-ray Crystallography, 1974) and extinction correction (Zachariasen, 1963).
;
_computing_molecular_graphics    TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC-6'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1785
_diffrn_reflns_theta_max         77.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.74
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       5.9E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment    xyzB
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     274
_refine_ls_number_reflns         1529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.004
_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         0.056
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1529
_reflns_number_total             1785
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cd1060.cif
_cod_data_source_block           RAJ81
_cod_depositor_comments
;
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               2009600