Cytenamide–butyric acid (1/1)
Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.; Acta Crystallographica Section E 64 (2008) o1295–o1296; doi:10.1107/S1600536808018059

data_2218699
_publ_section_title
;
 Cytenamide--butyric acid (1/1)
;
_journal_coeditor_code           GK2147
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1295
_journal_page_last               o1296
_journal_paper_doi               10.1107/S1600536808018059
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H13 N O, C4 H8 O2'
_chemical_formula_moiety         'C16 H13 N O, C4 H8 O2'
_chemical_formula_sum            'C20 H21 N O3'
_chemical_formula_weight         323.39
_chemical_melting_point          216.2
_chemical_name_common            'cytenamide--butyric acid (1/1)'
_chemical_name_systematic
;
5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide--butanoic acid (1/1)
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.046(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9351(2)
_cell_length_b                   16.3595(5)
_cell_length_c                   17.6738(4)
_cell_measurement_reflns_used    6486
_cell_measurement_temperature    160
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1699.15(9)
_computing_cell_refinement
;
CrysAlis RED
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007) and SORTAV (Blessing, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and ORTEP-3 (Farrugia,
1997)
;
_computing_publication_material
;
publCIF (Westrip, 2008)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18979
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV (Blessing, 1997)
;
_diffrn_reflns_theta_full        26.712
_diffrn_reflns_theta_max         28.723
_diffrn_reflns_theta_min         2.640
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000514
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.03P)^2^ + 0.5P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0881
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2928
_reflns_number_total             4069
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom+difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C20 H21 N1 O3'
_cod_database_code               2218699
_cod_database_fobs_code          2218699