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_2100848
_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 H32 N2 O2      '
_chemical_formula_sum            'C21 H32 N2 O2'
_chemical_formula_weight         344.50
_chemical_name_systematic
;
   3-diethylamino-1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-
   -2,4,6-triene                (compound 5)
;
_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
_cell_angle_beta                 100.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0170(10)
_cell_length_b                   10.823(2)
_cell_length_c                   18.143(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293
_cell_measurement_theta_max      37
_cell_measurement_theta_min      18
_cell_volume                     1932.1(5)
_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  Ni-filter
_diffrn_radiation_source         'standard Nickel anode'
_diffrn_radiation_type           'Xray CuKalpha mean'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4099
_diffrn_reflns_reduction_process
;
    Only one quadrant of data (an asymmetric set) was measured.
;
_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    .5603
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description
;
?
;
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.08
_refine_ls_extinction_method     'according Zachariasen'
_refine_ls_goodness_of_fit_obs   0.9179
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0445
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0467
_reflns_number_observed          2276
_reflns_number_total             4099
_reflns_observed_criterion       2.0sigma(I)
_cod_data_source_file            ge0307.cif
_cod_data_source_block           5
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1932.0(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        ' C21 H32 N2 O2      '
_cod_database_code               2100848