(2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol: a three-dimensional framework built from O—H···N, C—H···O and C—H···π(arene) hydrogen bonds
Gómez, Sandra L.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 67 (2011) o157–o160; doi:10.1107/S010827011101016X

data_2018078
_publ_section_title
;
 (2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1-benzazepin-4-ol:
 a three-dimensional framework built from
 O---H&#x00B7;&#x00B7;&#x00B7;N, C---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;\p(arene) hydrogen bonds
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_journal_coeditor_code           SK3404
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o157
_journal_page_last               o160
_journal_paper_doi               10.1107/S010827011101016X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C15 H16 N2 O'
_chemical_formula_moiety         'C15 H16 N2 O'
_chemical_formula_sum            'C15 H16 N2 O'
_chemical_formula_weight         240.30
_chemical_name_systematic
;
(2<i>R</i>*,4<i>S</i>*)-2-(Pyridin-3-yl)-2,3,4,5-tetrahydro-1<i>H</i>-
1-benzazepin-4-ol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   6.0318(9)
_cell_length_b                   8.3396(10)
_cell_length_c                   25.361(4)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.92
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_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    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_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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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+0.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1453
_reflns_number_total             1714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3404.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               2018078
_cod_database_fobs_code          2018078