Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated molecules and hydrogen-bonded chains and sheets
Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 66 (2010) o233–o240; doi:10.1107/S0108270110009662

data_2017601
_publ_section_title
;
 Five 2-aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: isolated
 molecules and hydrogen-bonded chains and sheets
;
_journal_coeditor_code           FA3218
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o233
_journal_page_last               o240
_journal_paper_doi               10.1107/S0108270110009662
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H17 N O'
_chemical_formula_moiety         'C17 H17 N O'
_chemical_formula_sum            'C17 H17 N O'
_chemical_formula_weight         251.32
_chemical_name_systematic
;
2-exo-(3-methylphenyl)-2,3,4,5-tetrahydro-1<i>H</i>-1,4- epoxy-1-benzazepine
;
_space_group_IT_number           14
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_cell_angle_alpha                90.00
_cell_angle_beta                 111.661(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_c                   10.6323(8)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
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_cell_volume                     2574.3(12)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_standards_interval_time  0
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+2.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3352
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_reflns_threshold_expression     I>2\s(I)
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017601
_cod_database_fobs_code          2017601