Structure of a cyclopropapentalene photolysis product of a dibenzobarrelene ester lactone
Pokkuluri, Phani Raj; Trotter, James; Acta Crystallographica Section C 50 (1994) 281–283; doi:10.1107/S0108270193008893

data_2009438
_publ_section_title
;
 Structure of a cyclopropapentalene photolysis product of a
 dibenzobarrelene ester lactone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              281
_journal_page_last               283
_journal_paper_doi               10.1107/S0108270193008893
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C21 H16 O4'
_chemical_formula_sum            'C21 H16 O4'
_chemical_formula_weight         332.35
_chemical_melting_point          476.0(10)
_chemical_name_systematic
; 8b-Methyl 4b-(1-hydroxyethyl)-4b,8b,8c,8d-tetrahydrodibenzo
[a,f]cyclopropa[cd]pentalene-8b,8c-dicarboxylate carbolactone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           TEXSAN
_cell_angle_alpha                90
_cell_angle_beta                 98.162(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1129(9)
_cell_length_b                   13.1445(9)
_cell_length_c                   15.6460(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      48
_cell_measurement_theta_min      41
_cell_volume                     1651.6(2)
_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_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3448
_diffrn_reflns_theta_max         77.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.71
_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    1.34
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.54E-5(5)
_refine_ls_extinction_method
'TEXSAN (Molecular Structure Corporation, 1990)'
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment    'H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     '227 (plus 64 H parameters)'
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.006
_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         0.065
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2389
_reflns_number_total             3332
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            br1048.cif
_cod_data_source_block           raj11_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '475-477K' was changed to '476.0(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 '475-477K' was changed to '476.0(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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009438