Synthesis and structure of new bronchospasmolytic agents. II
Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mouaddib, A.; Caubère, P.; Acta Crystallographica Section B 48 (1992) 687–695; doi:10.1107/S0108768192002647

data_2100846
_publ_section_title
;
 Synthesis and structure of new bronchospasmolytic agents. II
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              687
_journal_page_last               695
_journal_paper_doi               10.1107/S0108768192002647
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H27 N1 O4'
_chemical_formula_sum            'C20 H27 N O4'
_chemical_formula_weight         345.4
_chemical_name_systematic
;
   1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene-13-
   -spiro-(2'-1',3'-dioxan)              (compound 3)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                99.09(2)
_cell_angle_beta                 112.11(2)
_cell_angle_gamma                95.03(3)
_cell_formula_units_Z            4
_cell_length_a                   10.676(4)
_cell_length_b                   13.310(4)
_cell_length_c                   14.042(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      12
_cell_volume                     1801.6(10)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia)'
_computing_data_collection       'CAD4 (Enraf-Nonius'
_computing_data_reduction        'DIFAU (Ugozzoli et al.)'
_computing_molecular_graphics    'ORTEP (Johnson)'
_computing_structure_refinement  'SHELX76 (Sheldrick)'
_computing_structure_solution    'SHELX86 (Sheldrick)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard Molybdenum anode'
_diffrn_radiation_type           'Xray MoKalpha mean'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6323
_diffrn_reflns_reduction_process
;
     Half refletion sphere (an asymmetric unit) was collected
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  160
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .0823
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description
;
?
;
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     'according to Zachariasen'
_refine_ls_goodness_of_fit_obs   0.9398
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           userblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     602
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          2871
_reflns_number_total             6323
_reflns_observed_criterion       2.0sigma(I)
_cod_data_source_file            ge0307.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Correcting the coordinates of the atoms 'H2A', 'H3A' and 'H24B'.
 The z coordinate of atom 'H2A' was changed from '-.1.0179(4)' to '-1.0179(4)'.
 The z coordinate of atom 'H3A' was changed from '-.1.1091(4)' to '-1.1091(4)'.
 The z coordinate of atom 'H24B' was changed from '.4747(3)`' to '.4747(3)'.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'unit weights' was changed to
'unit'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1802.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H27 N1 O4'
_cod_database_code               2100846