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_2100847
_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         'C21 H29 N O4'
_chemical_formula_sum            'C21 H29 N O4'
_chemical_formula_weight         359.5
_chemical_name_systematic
;
      1-hydroxy-3-(2'-methyl-1',3'-dioxolan)-8-morpholino-tricyclo
      [6.5.0.02,7]trideca-2,4,6-triene          (compound 4)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.10(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.77(2)
_cell_length_b                   6.8810(10)
_cell_length_c                   17.867(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     3735(3)
_computing_cell_refinement       'LQPARM (Nardelli & Mangia)'
_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       Siemens-AED
_diffrn_measurement_method       theta-2theta
_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       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3292
_diffrn_reflns_reduction_process
;
   Only one quadrant of data (an asymmetric set) was measured
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .0819
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description
;
?
;
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   2.4859
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_constraints    0
_refine_ls_number_parameters     351
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0392
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0457
_reflns_number_observed          1575
_reflns_number_total             3292
_reflns_observed_criterion       2.0sigma(I)
_cod_data_source_file            ge0307.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 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        3735(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2100847