5-(4-Chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-4-ene
A. Thiruvalluvar; V. Parthasarathi; V. Kabaleeswaran; S. S. Rajan; A. Nagarajan; M. Krishna Pillay; Acta Crystallographica Section E 57 (2001) o1240–o1241; doi:10.1107/S1600536801020268

data_2200652
_publ_section_title
;
 5-(4-Chlorophenyl)-3-oxa-4-azatricyclo[5.2.1.0^2,6^]dec-4-ene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1240
_journal_page_last               o1241
_journal_paper_doi               10.1107/S1600536801020268
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H14 Cl N O'
_chemical_formula_moiety         'C14 H14 Cl N O'
_chemical_formula_sum            'C14 H14 Cl N O'
_chemical_formula_weight         247.73
_chemical_melting_point          361
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.20(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.782(4)
_cell_length_b                   10.288(3)
_cell_length_c                   20.461(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      7
_cell_volume                     2440.9(12)
_computing_cell_refinement       'MolEN (Fair,1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4716
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tiny block'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .1
_refine_diff_density_max         .30
_refine_diff_density_min         -.38
_refine_ls_extinction_coef       .0027(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.5370P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .144
_reflns_number_gt                3767
_reflns_number_total             4622
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Changing ' ' values to '.' in '_atom_site', '_geom_angle', '_geom_bond', 
'_geom_torsion' loops.

Antanas Vaitkus,
2015-03-24
;
_cod_original_cell_volume        2440.9(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200652
_cod_database_fobs_code          2200652