Structure and conformation of <i>cis</i>,<i>anti</i>,<i>cis</i>-4b,4c,8b,9,10,10a-hexahydro-4b-hydroxybenzo[3,4]cyclobuta[1,2-<i>a</i>]biphenylene-4-carbaldehyde
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Zouaoui, M. A.; Caubère, P.; Acta Crystallographica Section C 48 (1992) 1730–1733; doi:10.1107/S0108270192005420

data_2000649
_publ_section_title
;Structure and conformation of
 <i>cis</i>,<i>anti</i>,<i>cis</i>-4b,4c,8b,9,10,10a-hexahydro-4b-hydroxybenzo[3,4]cyclobuta[1,2-<i>a</i>]biphenylene-4-carbaldehyde
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1730
_journal_page_last               1733
_journal_paper_doi               10.1107/S0108270192005420
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C19 H16 O2 '
_chemical_formula_moiety         ' C19 H16 O2 '
_chemical_formula_sum            'C19 H16 O2'
_chemical_formula_weight         276.33
_chemical_name_systematic
;
 cis,anti,cis-4b,5,6,6a,10b,10c-hexahydro-4b-hydroxybenzo[3,4]cyclobuta-
 [1,2a]biphenylene-4-carboxaldehyde
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.370(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.737(2)
_cell_length_b                   6.9879(5)
_cell_length_c                   15.124(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      21
_cell_volume                     1447.6(5)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens-AED diffractometer'
_diffrn_measurement_method       'Peak profile: \q--2\q'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'standard copper anode'
_diffrn_radiation_type           ' Cu K\a~1~'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2268
_diffrn_reflns_reduction_process
;
 Standard. Lp correction.
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .6066
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2679
_exptl_crystal_description
;
 Thick prisms
;
_exptl_crystal_F_000             584.0
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_obs   0.7321
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0468
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1010.cif
_cod_data_source_block           7
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'unit ' changed to 'unit' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit ' changed to 'unit'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_original_formula_sum        ' C19 H16 O2 '
_cod_database_code               2000649