[3-(5-Hydroxy-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-yl)propyl]dimethylammonium 3-carboxyprop-2-enoate
Jasinski, Jerry P.; Golen, James A.; Siddegowda, M. S.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o2600–o2601; doi:10.1107/S1600536811036257

data_2231821
_publ_section_title
;
 [3-(5-Hydroxy-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-yl)propyl]dimethylammonium
 3-carboxyprop-2-enoate
;
_journal_coeditor_code           BT5634
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2600
_journal_page_last               o2601
_journal_paper_doi               10.1107/S1600536811036257
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H24 N O +, C4 H3 O4 -'
_chemical_formula_moiety         'C20 H24 N O, C4 H3 O4'
_chemical_formula_sum            'C24 H27 N O5'
_chemical_formula_weight         409.47
_chemical_name_systematic
;
[3-(5-Hydroxy-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cyclohepten-5-
yl)propyl]dimethylammonium 3-carboxyprop-2-enoate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2115(2)
_cell_length_b                   11.5840(2)
_cell_length_c                   10.4640(2)
_cell_measurement_reflns_used    5270
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      3.21
_cell_volume                     1093.80(4)
_computing_cell_refinement       '<i>CrysAlisPRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection       '<i>CrysAlisPRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction        '<i>CrysAlisRED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+0.1521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2683
_reflns_number_total             2834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bt5634.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231821
_cod_database_fobs_code          2231821