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_2100845
_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         'C17 H23 N O2'
_chemical_formula_sum            'C17 H23 N O2'
_chemical_formula_weight         273.4
_chemical_name_systematic
;
   1-hydroxy-8-morpholino-tricyclo[6.5.0.02,7]trideca-2,4,6-triene
                                        (compound 2)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.01(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.740(5)
_cell_length_b                   12.26(3)
_cell_length_c                   18.524(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1531(4)
_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     0.71069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2674
_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_time  160
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.0719
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.1864
_exptl_crystal_description
;
      Short prism 0.26x0.31x0.59 mm. Crystals are air stable.
;
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.08
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   0.7921
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     273
_refine_ls_number_reflns         1556
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[s2(Fo)+0.0005*Fo2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0435
_reflns_number_observed          1556
_reflns_number_total             2674
_reflns_observed_criterion       2.0sigma(I)
_cod_data_source_file            ge0307.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_matrix_type' tag value 'full-matrix' was replaced with
'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[s2(Fo)+0.0005*Fo2]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[s2(Fo)+0.0005*Fo2]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1530(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100845