Conserved hydrogen bonding in tetrahydrocarbazolone derivatives: influence of solution-state assembly on crystal form nucleation
Robert M. Edkins; Elliott Hayden; Jonathan W. Steed; Katharina Fucke; Chem.Commun. 51 (2015) 5314–; doi:10.1039/C4cc10453F

data_7116788
_publ_section_title
;
 Conserved hydrogen bonding in tetrahydrocarbazolone derivatives:
 influence of solution-state assembly on crystal form nucleation
;
_journal_name_full               Chem.Commun.
_journal_page_first              5314
_journal_paper_doi               10.1039/C4cc10453F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C13 H13 N O'
_chemical_formula_sum            'C13 H13 N O'
_chemical_formula_weight         199.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2014-12-23
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.11.21 svn.r3092 for OlexSys, GUI svn.r4949)
;
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.912(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5236(3)
_cell_length_b                   7.1700(2)
_cell_length_c                   13.5856(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1022.70(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999002
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17019
_diffrn_reflns_theta_full        26.000000
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.2940
_exptl_crystal_description       plate
_exptl_crystal_F_000             424.1847
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.479216
_refine_diff_density_min         -0.334646
_refine_diff_density_rms         0.071478
_refine_ls_d_res_high            0.659033
_refine_ls_d_res_low             6.776947
_refine_ls_goodness_of_fit_ref   1.043296
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043296
_refine_ls_R_factor_all          0.062341
_refine_ls_R_factor_gt           0.047219
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.3164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.125187
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -11
_reflns_number_gt                2833
_reflns_number_total             3510
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4cc10453f2.cif
_cod_data_source_block           11srv080
_cod_database_code               7116788
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'